4-[[5-[[4-CHLORO-6-[(3-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHOPHENYL]AZO]-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 QMKVGLRKOOGFPU-UHFFFAOYSA-N
Smiles O=C(O)C1=NN(C(=O)C1N=NC2=CC(=CC=C2S(=O)(=O)O)NC3=NC(Cl)=NC(=N3)NC4=CC=CC(=C4)S(=O)(=O)O)C5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1/C25H18ClN9O12S3/c26-23-29-24(27-12-2-1-3-16(10-12)49(42,43)44)31-25(30-23)28-13-4-9-18(50(45,46)47)17(11-13)32-33-19-20(22(37)38)34-35(21(19)36)14-5-7-15(8-6-14)48(39,40)41/h1-11,19H,(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,27,28,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18ClN9O12S3
Molecular Weight 766.99
AlogP 1.54
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 326.99
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 93858-25-4
NORMAN SUSDAT
PubChem 11971153
CONTENTS