4,5-DIHYDRO-4-[[2-METHOXY-5-METHYL-4-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID

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

Structure

InChI Key XWBRDSPQNJLYFS-UHFFFAOYSA-N
Smiles O=C(O)C1=NN(C(=O)C1N=NC=2C=C(C(=CC2OC)S(=O)(=O)CCOS(=O)(=O)O)C)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1/C20H20N4O13S3/c1-11-9-14(15(36-2)10-16(11)38(28,29)8-7-37-40(33,34)35)21-22-17-18(20(26)27)23-24(19(17)25)12-3-5-13(6-4-12)39(30,31)32/h3-6,9-10,17H,7-8H2,1-2H3,(H,26,27)(H,30,31,32)(H,33,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N4O13S3
Molecular Weight 620.02
AlogP 0.78
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 256.03
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 21016-00-2
NORMAN SUSDAT
PubChem 89410
CONTENTS