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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)NC2=CC(=O)N(N2)C3=CC(=C(C=C3)N)S(=O)(=O)O)C(=O)O)C(=O)O

Isomeric SMILES

C1=CC(=C(C=C1C(=O)NC2=CC(=O)N(N2)C3=CC(=C(C=C3)N)S(=O)(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C18H14N4O9S/c19-12-4-2-9(6-13(12)32(29,30)31)22-15(23)7-14(21-22)20-16(24)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)