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

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

Structure

InChI Key QCTQTJNTOCQOJL-UHFFFAOYSA-N
Smiles O=C1N(N=C(NC2=CC=C(C=C2)S(=O)(=O)CCCCCCCCCCCCCCCC)C1N=NC3=CC=C(OCCOC=4C=CC=CC4)C=C3)C=5C=CC=CC5OC(F)(F)C(F)Cl
InChI
InChI=1/C47H57ClF3N5O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-35-63(58,59)40-31-27-36(28-32-40)52-44-43(45(57)56(55-44)41-23-18-19-24-42(41)62-47(50,51)46(48)49)54-53-37-25-29-39(30-26-37)61-34-33-60-38-21-16-15-17-22-38/h15-19,21-32,43,46H,2-14,20,33-35H2,1H3,(H,52,55)

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H57ClF3N5O6S
Molecular Weight 911.37
AlogP 12.83
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 28.0
Polar Surface Area 131.25
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 64485-21-8
NORMAN SUSDAT
CONTENTS