(5-(2-CHLOROPHENYL)-3-(4-HYDROXY-3-METHYLPHENYL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)(PYRIDIN-4-YL)METHANONE

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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 KJFVNJIDMDOKDH-UHFFFAOYSA-N
Smiles Cc1cc(ccc1O)C2=CC(N(N2)C(=O)c3ccncc3)c4ccccc4Cl
InChI
InChI=1S/C22H18ClN3O2/c1-14-12-16(6-7-21(14)27)19-13-20(17-4-2-3-5-18(17)23)26(25-19)22(28)15-8-10-24-11-9-15/h2-13,20,25,27H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18ClN3O2
Molecular Weight 391.85
AlogP 3.62
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 65.46
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2282609
PubChem 76312727
CONTENTS