3-({[2,4-BIS(2-METHYLBUTAN-2-YL)PHENOXY]ACETYL}AMINO)-N-[5-OXO-1-(2,4,6-TRICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL]BENZAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5051995

Structure

InChI Key QDIMMGOJTIUSOA-UHFFFAOYSA-N
Smiles CCC(C)(C)c1cc(c(OCC(=O)Nc2cccc(c2)C(=O)NC2=NN(C(=O)C2)c2c(Cl)cc(Cl)cc2Cl)cc1)C(C)(C)CC
InChI
InChI=1S/C34H37Cl3N4O4/c1-7-33(3,4)21-12-13-27(24(15-21)34(5,6)8-2)45-19-29(42)38-23-11-9-10-20(14-23)32(44)39-28-18-30(43)41(40-28)31-25(36)16-22(35)17-26(31)37/h9-17H,7-8,18-19H2,1-6H3,(H,38,42)(H,39,40,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H37Cl3N4O4
Molecular Weight 670.19
AlogP 9.17
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 103.59
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 31188-91-7
NORMAN SUSDAT
PubChem 160194
ChemSpider 140801.0
CONTENTS