4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-carboxy-5-oxidanylidene-pyrazol-1-yl]benzenesulfonate

Systemtic Name: 4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-carboxy-5-oxidanylidene-pyrazol-1-yl]benzenesulfonate Openeye Name: 4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylene]-3-carboxy-5-oxo-pyrazol-1-yl]benzenesulfonate CAS Name: 4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-carboxy-5-oxo-1-pyrazolyl]benzenesulfonate IUPAC Name: 4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzenesulfonate Traditional Name: 4-[4-[4-[bis(2-cyanoethyl)amino]benzylidene]-3-carboxy-5-keto-2-pyrazolin-1-yl]besylate Formula: C23H18N5O6S- MolecularWeight: 492.48392

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)O)N(CCC#N)CCC#N

Isomeric SMILES

C1=CC(=CC=C1C=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)O)N(CCC#N)CCC#N

InChI

InChI=1S/C23H19N5O6S/c24-11-1-13-27(14-2-12-25)17-5-3-16(4-6-17)15-20-21(23(30)31)26-28(22(20)29)18-7-9-19(10-8-18)35(32,33)34/h3-10,15H,1-2,13-14H2,(H,30,31)(H,32,33,34)/p-1