3-(4-BROMOPHENYL)-4-(3-(4-(METHYLTHIO)PHENYL)-1-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-5-YL)-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 JTQUMYYFQVHRJF-UHFFFAOYSA-N
Smiles CSc1ccc(cc1)C2=NN(C(C2)c3cn(nc3c4ccc(Br)cc4)c5ccccc5)c6ccccc6
InChI
InChI=1S/C31H25BrN4S/c1-37-27-18-14-22(15-19-27)29-20-30(36(33-29)26-10-6-3-7-11-26)28-21-35(25-8-4-2-5-9-25)34-31(28)23-12-16-24(32)17-13-23/h2-19,21,30H,20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H25BrN4S
Molecular Weight 565.53
AlogP 8.65
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 58.72
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2295927
PubChem 71732137
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