2-[2-(2-CHLORO-1,1,2-TRIFLUOROETHOXY)PHENYL]-5-[[4-(HEXADECYLSULPHONYL)PHENYL]AMINO]-2,4-DIHYDRO-4-[(4-HYDROXYPHENYL)AZO]-3H-PYRAZOL-3-ONE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10916163

Structure

InChI Key YAYOZHIORSMUIN-UHFFFAOYSA-N
Smiles O=C1N(N=C(NC2=CC=C(C=C2)S(=O)(=O)CCCCCCCCCCCCCCCC)C1N=NC3=CC=C(O)C=C3)C=4C=CC=CC4OC(F)(F)C(F)Cl
InChI
InChI=1/C39H49ClF3N5O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28-54(51,52)32-26-22-29(23-27-32)44-36-35(46-45-30-20-24-31(49)25-21-30)37(50)48(47-36)33-18-15-16-19-34(33)53-39(42,43)38(40)41/h15-16,18-27,35,38,49H,2-14,17,28H2,1H3,(H,44,47)

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H49ClF3N5O5S
Molecular Weight 791.31
AlogP 11.08
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 23.0
Polar Surface Area 133.02
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 94200-83-6
NORMAN SUSDAT
CONTENTS