(Z)-3-BROMO-4-(3-(4-BROMOPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL)BUT-3-EN-2-ONE

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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 YKAHYZHUKNAKLS-WQRHYEAKSA-N
Smiles CC(=O)\C(=C\c1cn(nc1c2ccc(Br)cc2)c3ccccc3)\Br
InChI
InChI=1S/C19H14Br2N2O/c1-13(24)18(21)11-15-12-23(17-5-3-2-4-6-17)22-19(15)14-7-9-16(20)10-8-14/h2-12H,1H3/b18-11-

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H14Br2N2O
Molecular Weight 446.14
AlogP 5.4
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 34.89
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2299391
PubChem 73426013
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