4-[5-[3-CARBOXY-5-HYDROXY-1-(4-SULPHOPHENYL)-1H-PYRAZOL-4-YL]PENTA-2,4-DIENYLIDENE]-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 TZPWPQHXYQGSRG-UHFFFAOYSA-N
Smiles OS(=O)(=O)c1ccc(cc1)n4nc(C(O)=O)c(C=CC=CC=C3C(=N/N(c2ccc(cc2)S(O)(=O)=O)C3=O)C(O)=O)c4O
InChI
InChI=1/C25H18N4O12S2/c30-22-18(20(24(32)33)26-28(22)14-6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17(13-9-15)43(39,40)41/h1-13,30H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18N4O12S2
Molecular Weight 630.04
AlogP 1.75
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 254.06
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 32425-62-0
NORMAN SUSDAT
CONTENTS