4-(5-azanyl-2-sulfo-phenyl)-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid

Systemtic Name: 4-(5-azanyl-2-sulfo-phenyl)-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid Openeye Name: 4-(5-amino-2-sulfo-phenyl)-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid CAS Name: 4-(5-amino-2-sulfophenyl)-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid IUPAC Name: 4-(5-amino-2-sulfophenyl)-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid Traditional Name: 4-(5-amino-2-sulfo-phenyl)-5-keto-1-(4-sulfophenyl)-2-pyrazoline-3-carboxylic acid Formula: C16H13N3O9S2 MolecularWeight: 455.41912

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)C3=C(C=CC(=C3)N)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)C3=C(C=CC(=C3)N)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C16H13N3O9S2/c17-8-1-6-12(30(26,27)28)11(7-8)13-14(16(21)22)18-19(15(13)20)9-2-4-10(5-3-9)29(23,24)25/h1-7,13H,17H2,(H,21,22)(H,23,24,25)(H,26,27,28)