3-[5-[[3,5-bis(methoxycarbonyl)phenyl]amino]-3-oxidanylidene-1H-pyrazol-2-yl]propane-1-sulfonic acid

Systemtic Name: 3-[5-[[3,5-bis(methoxycarbonyl)phenyl]amino]-3-oxidanylidene-1H-pyrazol-2-yl]propane-1-sulfonic acid Openeye Name: 3-[5-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid CAS Name: 3-[5-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-1H-pyrazol-2-yl]-1-propanesulfonic acid IUPAC Name: 3-[5-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid Traditional Name: 3-[3-(3,5-dicarbomethoxyanilino)-5-keto-3-pyrazolin-1-yl]propane-1-sulfonic acid Formula: C16H19N3O8S MolecularWeight: 413.40236

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC2=CC(=O)N(N2)CCCS(=O)(=O)O)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC2=CC(=O)N(N2)CCCS(=O)(=O)O)C(=O)OC

InChI

InChI=1S/C16H19N3O8S/c1-26-15(21)10-6-11(16(22)27-2)8-12(7-10)17-13-9-14(20)19(18-13)4-3-5-28(23,24)25/h6-9,17-18H,3-5H2,1-2H3,(H,23,24,25)