4-[[5-[(5-chloranyl-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]-2-sulfo-phenyl]diazenyl]-1-(2-methyl-4-sulfo-phenyl)-5-oxidanylidene-4H-pyrazole-3-carboxylic acid

Systemtic Name: 4-[[5-[(5-chloranyl-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]-2-sulfo-phenyl]diazenyl]-1-(2-methyl-4-sulfo-phenyl)-5-oxidanylidene-4H-pyrazole-3-carboxylic acid Openeye Name: 4-[5-[(5-chloro-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]-2-sulfo-phenyl]azo-1-(2-methyl-4-sulfo-phenyl)-5-oxo-4H-pyrazole-3-carboxylic acid CAS Name: 4-[5-[(5-chloro-6-methyl-2-methylsulfonyl-4-pyrimidinyl)amino]-2-sulfophenyl]azo-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid IUPAC Name: 4-[[5-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid Traditional Name: 4-[5-[(5-chloro-2-mesyl-6-methyl-pyrimidin-4-yl)amino]-2-sulfo-phenyl]azo-5-keto-1-(2-methyl-4-sulfo-phenyl)-2-pyrazoline-3-carboxylic acid Formula: C23H20ClN7O11S3 MolecularWeight: 702.0932

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=CC(=C3)NC4=NC(=NC(=C4Cl)C)S(=O)(=O)C)S(=O)(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=CC(=C3)NC4=NC(=NC(=C4Cl)C)S(=O)(=O)C)S(=O)(=O)O

InChI

InChI=1S/C23H20ClN7O11S3/c1-10-8-13(44(37,38)39)5-6-15(10)31-21(32)18(19(30-31)22(33)34)29-28-14-9-12(4-7-16(14)45(40,41)42)26-20-17(24)11(2)25-23(27-20)43(3,35)36/h4-9,18H,1-3H3,(H,33,34)(H,25,26,27)(H,37,38,39)(H,40,41,42)