4-(3-(BIPHENYL-4-YL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-3-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOLE

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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 LRAZCHXJUYUKPN-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)c2nn(cc2C3CC(=NN3c4ccccc4)c5ccc(cc5)c6ccccc6)c7ccccc7
InChI
InChI=1S/C36H27ClN4/c37-30-22-20-29(21-23-30)36-33(25-40(39-36)31-12-6-2-7-13-31)35-24-34(38-41(35)32-14-8-3-9-15-32)28-18-16-27(17-19-28)26-10-4-1-5-11-26/h1-23,25,35H,24H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H27ClN4
Molecular Weight 551.08
AlogP 9.54
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 33.42
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2295931
PubChem 71732134
CONTENTS