5-oxidanylidene-1-[[2-(4-sulfobutoxy)phenyl]methyl]-4H-pyrazole-3-carboxylic acid

Systemtic Name: 5-oxidanylidene-1-[[2-(4-sulfobutoxy)phenyl]methyl]-4H-pyrazole-3-carboxylic acid Openeye Name: 5-oxo-1-[[2-(4-sulfobutoxy)phenyl]methyl]-4H-pyrazole-3-carboxylic acid CAS Name: 5-oxo-1-[[2-(4-sulfobutoxy)phenyl]methyl]-4H-pyrazole-3-carboxylic acid IUPAC Name: 5-oxo-1-[[2-(4-sulfobutoxy)phenyl]methyl]-4H-pyrazole-3-carboxylic acid Traditional Name: 5-keto-1-[2-(4-sulfobutoxy)benzyl]-2-pyrazoline-3-carboxylic acid Formula: C15H18N2O7S MolecularWeight: 370.37762

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=NN(C1=O)CC2=CC=CC=C2OCCCCS(=O)(=O)O)C(=O)O

Isomeric SMILES

C1C(=NN(C1=O)CC2=CC=CC=C2OCCCCS(=O)(=O)O)C(=O)O

InChI

InChI=1S/C15H18N2O7S/c18-14-9-12(15(19)20)16-17(14)10-11-5-1-2-6-13(11)24-7-3-4-8-25(21,22)23/h1-2,5-6H,3-4,7-10H2,(H,19,20)(H,21,22,23)