5-BROMO-2-(3-CHLORO-2-PYRIDYL)-N-[4-CYANO-2-[[2-(N-CYANO-S-METHYL-SULFONIMIDOYL)-1,1-DIMETHYL-ETHYL]CARBAMOYL]-6-METHYL-PHENYL]PYRAZOLE-3-CARBOXAMIDE

/static/temp/default.svg Search structure
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 GFUOYMSWKGAKMR-UHFFFAOYSA-N
Smiles Cc1cc(cc(C(=O)NC(C)(C)CS(=O)(=NC#N)C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)C#N
InChI
InChI=1S/C24H22BrClN8O3S/c1-14-8-15(11-27)9-16(22(35)32-24(2,3)12-38(4,37)30-13-28)20(14)31-23(36)18-10-19(25)33-34(18)21-17(26)6-5-7-29-21/h5-10H,12H2,1-4H3,(H,31,36)(H,32,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H22BrClN8O3S
Molecular Weight 617.91
AlogP 4.4
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 174.3
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2288193
PubChem 76327419
CONTENTS