4-[[2-(3-azanyl-4-sulfo-phenyl)-3-oxidanylidene-1H-pyrazol-5-yl]carbonylamino]phthalic acid

Systemtic Name: 4-[[2-(3-azanyl-4-sulfo-phenyl)-3-oxidanylidene-1H-pyrazol-5-yl]carbonylamino]phthalic acid Openeye Name: 4-[[2-(3-amino-4-sulfo-phenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]phthalic acid CAS Name: 4-[[[2-(3-amino-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]-oxomethyl]amino]phthalic acid IUPAC Name: 4-[[2-(3-amino-4-sulfophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]phthalic acid Traditional Name: 4-[[1-(3-amino-4-sulfo-phenyl)-5-keto-3-pyrazoline-3-carbonyl]amino]phthalic acid Formula: C18H14N4O9S MolecularWeight: 462.39016

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=O)C2=CC(=O)N(N2)C3=CC(=C(C=C3)S(=O)(=O)O)N)C(=O)O)C(=O)O

Isomeric SMILES

C1=CC(=C(C=C1NC(=O)C2=CC(=O)N(N2)C3=CC(=C(C=C3)S(=O)(=O)O)N)C(=O)O)C(=O)O

InChI

InChI=1S/C18H14N4O9S/c19-12-6-9(2-4-14(12)32(29,30)31)22-15(23)7-13(21-22)16(24)20-8-1-3-10(17(25)26)11(5-8)18(27)28/h1-7,21H,19H2,(H,20,24)(H,25,26)(H,27,28)(H,29,30,31)