5-(4-CHLOROPHENYL)-1,4-DIMETHYL-N-(PIPERIDIN-1-YL)-1H-PYRAZOLE-3-CARBOXAMIDE

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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 QZPGHFXQQXHGEM-UHFFFAOYSA-N
Smiles Cc1c(nn(C)c1c2ccc(Cl)cc2)C(=O)NN3CCCCC3
InChI
InChI=1S/C17H21ClN4O/c1-12-15(17(23)20-22-10-4-3-5-11-22)19-21(2)16(12)13-6-8-14(18)9-7-13/h6-9H,3-5,10-11H2,1-2H3,(H,20,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21ClN4O
Molecular Weight 332.83
AlogP 3.71
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 50.16
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

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
- - - 34673.69-34673.7 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 34673.69-34673.7 -

Cross References

Resources Reference
ChEMBL CHEMBL2296778
PubChem 49824032
CONTENTS