4-[3-[3-CARBOXY-5-HYDROXY-1-(4-SULPHOPHENYL)-1H-PYRAZOL-4-YL]ALLYLIDENE]-4,5-DIHYDRO-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 DUAPFKKDEHBNEJ-UHFFFAOYSA-N
Smiles O=C(O)C1=NN(C(=O)C1=CC=CC2=C(O)N(N=C2C(=O)O)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1/C23H16N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,28H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H16N4O12S2
Molecular Weight 604.02
AlogP 1.2
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 254.06
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 32425-63-1
NORMAN SUSDAT
CONTENTS