4-CHLORO-5-((5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)SULFONYLMETHYL)-3-METHYL-1-(2,2,2-TRIFLUOROETHYL)-1H-PYRAZOLE

/static/temp/default.svg Search structure
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key LLIVKOQDMKJDHT-UHFFFAOYSA-N
Smiles Cc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1Cl
InChI
InChI=1S/C12H15ClF3N3O3S/c1-7-10(13)8(19(17-7)6-12(14,15)16)5-23(20,21)9-4-11(2,3)22-18-9/h4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15ClF3N3O3S
Molecular Weight 373.78
AlogP 2.45
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 81.93
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Toxicity against Zea mays var. SHEN DAN 17 (maize) assessed induction of crop injury at 800 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment Zea mays 0.0 %
Toxicity against Zea mays var. SHEN DAN 17 (maize) assessed induction of crop injury at 600 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment Zea mays 0.0 %
Toxicity against Zea mays var. SHEN DAN 17 (maize) assessed induction of crop injury at 400 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment Zea mays 0.0 %
Toxicity against Zea mays var. SHEN DAN 17 (maize) assessed induction of crop injury at 300 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment Zea mays 0.0 %
Herbicidal activity against Convolvulus arvensis assessed as inhibition of fresh weed plant weights at 800 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Convolvulus arvensis 40.0 %
Herbicidal activity against Convolvulus arvensis assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Convolvulus arvensis 27.0 %
Herbicidal activity against Convolvulus arvensis assessed as inhibition of fresh weed plant weights at 400 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Convolvulus arvensis 16.0 %
Herbicidal activity against Convolvulus arvensis assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Convolvulus arvensis 14.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of fresh weed plant weights at 800 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Portulaca oleracea 100.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Portulaca oleracea 95.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of fresh weed plant weights at 400 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Portulaca oleracea 85.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Portulaca oleracea 80.0 %
Herbicidal activity against Eleusine indica assessed as inhibition of fresh weed plant weights at 800 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Eleusine indica 99.0 %
Herbicidal activity against Eleusine indica assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Eleusine indica 98.0 %
Herbicidal activity against Eleusine indica assessed as inhibition of fresh weed plant weights at 400 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Eleusine indica 98.0 %
Herbicidal activity against Eleusine indica assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Eleusine indica 97.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weights at 800 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Echinochloa crus-galli 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Echinochloa crus-galli 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weights at 400 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Echinochloa crus-galli 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Echinochloa crus-galli 100.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weights at 800 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Digitaria sanguinalis 100.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Digitaria sanguinalis 100.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weights at 400 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Digitaria sanguinalis 98.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under field trials conditions measured 30 days post soil treatment relative to untreated control Digitaria sanguinalis 95.0 %
Toxicity against Brassica rapa subsp. oleifera var. JING GUAN 1 assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Brassica rapa subsp. oleifera 11.0 %
Toxicity against Brassica rapa subsp. oleifera var. JING GUAN 1 assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Brassica rapa subsp. oleifera 12.0 %
Toxicity against Brassica rapa subsp. oleifera var. JING GUAN 1 assessed as inhibition of fresh weed plant weights at 150 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Brassica rapa subsp. oleifera 7.0 %
Toxicity against Zea mays var. SHEN DAN 17 (maize) assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Zea mays 1.0 %
Toxicity against Zea mays var. SHEN DAN 17 (maize) assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Zea mays 0.0 %
Toxicity against Zea mays var. SHEN DAN 17 (maize) assessed as inhibition of fresh weed plant weights at 150 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Zea mays 0.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Portulaca oleracea 99.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Portulaca oleracea 97.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of fresh weed plant weights at 150 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Portulaca oleracea 70.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Echinochloa crus-galli 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weights at 150 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Echinochloa crus-galli 100.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Digitaria sanguinalis 97.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weights at 150 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Digitaria sanguinalis 86.0 %
Herbicidal activity against Eleusine indica assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Eleusine indica 100.0 %
Herbicidal activity against Eleusine indica assessed as inhibition of fresh weed plant weights at 300 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Eleusine indica 99.0 %
Herbicidal activity against Eleusine indica assessed as inhibition of fresh weed plant weights at 150 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Eleusine indica 97.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Digitaria sanguinalis 100.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of root growth at 100 mg/mL measured 7 days post treatment Portulaca oleracea 63.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control Echinochloa crus-galli 100.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of shoot growth at 100 mg/mL measured 7 days post treatment Portulaca oleracea 54.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of shoot growth at 100 mg/mL measured 7 days post treatment Digitaria sanguinalis 82.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of root growth at 100 mg/mL measured 7 days post treatment Digitaria sanguinalis 89.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root growth at 100 mg/mL measured 7 days post treatment Echinochloa crus-galli 62.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of shoot growth at 100 mg/mL measured 7 days post treatment Echinochloa crus-galli 84.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2228918
PubChem 46189378
CONTENTS