3-[[5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazol-3-yl]carbonylamino]propanoic acid

Systemtic Name: 3-[[5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazol-3-yl]carbonylamino]propanoic acid Openeye Name: 3-[[5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carbonyl]amino]propanoic acid CAS Name: 3-[[oxo-[5-oxo-1-(4-sulfophenyl)-4H-pyrazol-3-yl]methyl]amino]propanoic acid IUPAC Name: 3-[[5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carbonyl]amino]propanoic acid Traditional Name: 3-[[5-keto-1-(4-sulfophenyl)-2-pyrazoline-3-carbonyl]amino]propionic acid Formula: C13H13N3O7S MolecularWeight: 355.32322

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=NN(C1=O)C2=CC=C(C=C2)S(=O)(=O)O)C(=O)NCCC(=O)O

Isomeric SMILES

C1C(=NN(C1=O)C2=CC=C(C=C2)S(=O)(=O)O)C(=O)NCCC(=O)O

InChI

InChI=1S/C13H13N3O7S/c17-11-7-10(13(20)14-6-5-12(18)19)15-16(11)8-1-3-9(4-2-8)24(21,22)23/h1-4H,5-7H2,(H,14,20)(H,18,19)(H,21,22,23)