4-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)amino]-4-oxidanylidene-3-[(phenylmethyl)azaniumyl]butanoate

Systemtic Name: 4-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)amino]-4-oxidanylidene-3-[(phenylmethyl)azaniumyl]butanoate Openeye Name: 3-(benzylammonio)-4-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)amino]-4-oxo-butanoate CAS Name: 4-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-4-oxo-3-[(phenylmethyl)ammonio]butanoate IUPAC Name: 3-(benzylazaniumyl)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoate Traditional Name: 3-(benzylammonio)-4-keto-4-[(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)amino]butyrate Formula: C22H24N4O4 MolecularWeight: 408.45036

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(CC(=O)[O-])[NH2+]CC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(CC(=O)[O-])[NH2+]CC3=CC=CC=C3

InChI

InChI=1S/C22H24N4O4/c1-15-20(22(30)26(25(15)2)17-11-7-4-8-12-17)24-21(29)18(13-19(27)28)23-14-16-9-5-3-6-10-16/h3-12,18,23H,13-14H2,1-2H3,(H,24,29)(H,27,28)