N-(3-CHLOROPHENYL)-1-METHYL-3-(3-(TRIFLUOROMETHYL)BENZYLOXY)-1H-PYRAZOLE-4-CARBOXAMIDE

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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 AGFXTIZGILKRIE-UHFFFAOYSA-N
Smiles Cn1cc(C(=O)Nc2cccc(Cl)c2)c(OCc3cccc(c3)C(F)(F)F)n1
InChI
InChI=1S/C19H15ClF3N3O2/c1-26-10-16(17(27)24-15-7-3-6-14(20)9-15)18(25-26)28-11-12-4-2-5-13(8-12)19(21,22)23/h2-10H,11H2,1H3,(H,24,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H15ClF3N3O2
Molecular Weight 409.79
AlogP 4.98
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 56.15
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Oryza sativa cv. Koshihikari (rice) at 500 g a.i/ha measured after 14 days Oryza sativa None
Pre-emergence herbicidal activity against Monochoria vaginalis at 500 g a.i/ha measured after 14 days Monochoria vaginalis None
Pre-emergence herbicidal activity against Schoenoplectiella juncoides at 500 g a.i/ha measured after 14 days Schoenoplectiella juncoides None
Pre-emergence herbicidal activity against Ammannia multiflora at 500 g a.i/ha measured after 14 days Ammannia None
Pre-emergence herbicidal activity against Elatine triandra at 500 g a.i/ha measured after 14 days Elatine triandra None
Pre-emergence herbicidal activity against Rotala indica at 500 g a.i/ha measured after 14 days Rotala indica None
Pre-emergence herbicidal activity against Lindernia procumbens at 500 g a.i/ha measured after 14 days Lindernia procumbens None
Pre-emergence herbicidal activity against Echinochloa oryzicola at 500 g a.i/ha measured after 14 days Echinochloa oryzicola None
Pre-emergence herbicidal activity against Cyperus difformis at 500 g a.i/ha measured after 14 days Cyperus difformis None
Post-emergence herbicidal activity against Eleocharis acicularis assessed as bleaching of stem/leaf parts Eleocharis acicularis None
Pre-emergence herbicidal activity against Eleocharis acicularis assessed as bleaching of stem/leaf parts Eleocharis acicularis None
Pre-emergence herbicidal activity against Ammannia multiflora assessed as bleaching of stem/leaf parts Ammannia None
Pre-emergence herbicidal activity against Rotala indica assessed as bleaching of stem/leaf parts Rotala indica None
Pre-emergence herbicidal activity against Elatine triandra assessed as bleaching of stem/leaf parts Elatine triandra None
Pre-emergence herbicidal activity against Lindernia procumbens assessed as bleaching of stem/leaf parts Lindernia procumbens None
Pre-emergence herbicidal activity against Schoenoplectiella juncoides assessed as bleaching of stem/leaf parts Schoenoplectiella juncoides None
Pre-emergence herbicidal activity against Monochoria vaginalis assessed as bleaching of stem/leaf parts Monochoria vaginalis None
Pre-emergence herbicidal activity against Cyperus difformis assessed as bleaching of stem/leaf parts Cyperus difformis None
Pre-emergence herbicidal activity against Echinochloa oryzicola assessed as bleaching of stem/leaf parts Echinochloa oryzicola None
Post-emergence herbicidal activity against Ammannia multiflora assessed as bleaching of stem/leaf parts Ammannia None
Post-emergence herbicidal activity against Elatine triandra assessed as bleaching of stem/leaf parts Elatine triandra None
Post-emergence herbicidal activity against Rotala indica assessed as bleaching of stem/leaf parts Rotala indica None
Post-emergence herbicidal activity against Schoenoplectiella juncoides assessed as bleaching of stem/leaf parts Schoenoplectiella juncoides None
Post-emergence herbicidal activity against Lindernia procumbens assessed as bleaching of stem/leaf parts Lindernia procumbens None
Post-emergence herbicidal activity against Monochoria vaginalis assessed as bleaching of stem/leaf parts Monochoria vaginalis None
Post-emergence herbicidal activity against Cyperus difformis assessed as bleaching of stem/leaf parts Cyperus difformis None
Post-emergence herbicidal activity against Echinochloa oryzicola assessed as bleaching of stem/leaf parts Echinochloa oryzicola None

Cross References

Resources Reference
ChEMBL CHEMBL2268954
PubChem 76323185
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