3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(4-CYANO-2-METHYL-6-(1-(N,2,2-TRIMETHYLHYDRAZINESULFONIMIDOYL)PROPAN-2-YLCARBAMOYL)PHENYL)-1H-PYRAZOLE-5-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 QGNLGZMEBPIZQM-UHFFFAOYSA-N
Smiles CN=S(=O)(CC(C)NC(=O)c1cc(cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)C#N)NN(C)C
InChI
InChI=1S/C24H27BrClN9O3S/c1-14-9-16(12-27)10-17(23(36)30-15(2)13-39(38,28-3)33-34(4)5)21(14)31-24(37)19-11-20(25)32-35(19)22-18(26)7-6-8-29-22/h6-11,15H,13H2,1-5H3,(H,30,36)(H,31,37)(H,28,33,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H27BrClN9O3S
Molecular Weight 636.95
AlogP 3.36
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 165.78
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2288187
PubChem 76323859
CONTENTS