3-(TERT-BUTYLCARBAMOYL)-1-(4-CHLOROPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID

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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 IZTMRGGKXLAIND-UHFFFAOYSA-N
Smiles Cc1c(C(=O)O)c(nn1c2ccc(Cl)cc2)C(=O)NC(C)(C)C
InChI
InChI=1S/C16H18ClN3O3/c1-9-12(15(22)23)13(14(21)18-16(2,3)4)19-20(9)11-7-5-10(17)6-8-11/h5-8H,1-4H3,(H,18,21)(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18ClN3O3
Molecular Weight 335.79
AlogP 3.06
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 84.22
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Ratio of IC50 for photosynthetic electron transport in active intact chloroplast thylakoid membrane of Spinacea oleracea L. leaves to IC50 for Pythium ultimum ATCC 58812 None 25.0
In vitro inhibition of basal rate of photosynthetic electron transport (Hill reaction) in active intact chloroplast thylakoid membrane of Spinacia oleracea (spinach) leaves assessed as inhibition of light-driven ferricyanide reduction at 5 uM measured at 24 degC at 30 s intervals for 10 min (Rvb = 100 +/-3.1%) Spinacia oleracea 950000.0 nM
Antifungal activity against logarithmic phase of Pythium ultimum Trow ATCC 58812 assessed as growth inhibition measured at 5 days post-drug treatment Pythium ultimum 38000.0 nM
Antifungal activity against logarithmic phase of Magnaporthe grisea ATCC 64413 assessed as growth inhibition at 100 ug/ml measured at 5 days post-drug treatment Magnaporthe grisea 33.2 %
Antifungal activity against logarithmic phase of Magnaporthe grisea ATCC 64413 assessed as growth inhibition at 50 ug/ml measured at 5 days post-drug treatment Magnaporthe grisea 31.5 %
Antifungal activity against logarithmic phase of Magnaporthe grisea ATCC 64413 assessed as growth inhibition at 10 ug/ml measured at 5 days post-drug treatment Magnaporthe grisea 20.9 %
Antifungal activity against logarithmic phase of Botryotinia fuckeliana ATCC 48339 assessed as growth inhibition at 100 ug/ml measured at 5 days post-drug treatment Botryotinia fuckeliana 49.9 %
Antifungal activity against logarithmic phase of Botryotinia fuckeliana ATCC 48339 assessed as growth inhibition at 50 ug/ml measured at 5 days post-drug treatment Botryotinia fuckeliana 49.3 %
Antifungal activity against logarithmic phase of Botryotinia fuckeliana ATCC 48339 assessed as growth inhibition at 10 ug/ml measured at 5 days post-drug treatment Botryotinia fuckeliana 45.6 %
Antifungal activity against logarithmic phase of Pythium ultimum ATCC 58812 assessed as growth inhibition at 100 ug/ml measured at 5 days post-drug treatment Pythium ultimum 69.3 %
Antifungal activity against logarithmic phase of Pythium ultimum ATCC 58812 assessed as growth inhibition at 50 ug/ml measured at 5 days post-drug treatment Pythium ultimum 69.3 %
Antifungal activity against logarithmic phase of Pythium ultimum ATCC 58812 assessed as growth inhibition at 10 ug/ml measured at 5 days post-drug treatment Pythium ultimum 47.2 %
Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay Spinacia oleracea 950000.0 nM Inhibition of photosynthetic electron transport at the PSII level in intact chloroplasts from Spinacia oleracea (spinach) leaves assessed as inhibition of in vitro activity by Hill reaction assay Spinacia oleracea 950604.79 nM

Cross References

Resources Reference
ChEMBL CHEMBL2252284
PubChem 10497053
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