5-(4-CHLOROPHENYL)-1-(2,4-DICHLOROPHENYL)-4-METHYL-1H-PYRAZOLE-3-CARBOHYDRAZIDE

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Molecule Category Free-form
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 JTJORYHEPQPVJK-UHFFFAOYSA-N
Smiles Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(=O)NN
InChI
InChI=1S/C17H13Cl3N4O/c1-9-15(17(25)22-21)23-24(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-8H,21H2,1H3,(H,22,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H13Cl3N4O
Molecular Weight 395.67
AlogP 5.28
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 72.94
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Cannabinoid receptor
- - - 374.1-374.11 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 374.1-374.11 -

Cross References

Resources Reference
ChEMBL CHEMBL94239
PubChem 10982154
SureChEMBL SCHEMBL3130177
CONTENTS