[2-oxidanylidene-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] ester IUPAC Name: [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(3-phenyl-2-pyrazolin-1-yl)ethyl] ester Formula: C24H26N4O5 MolecularWeight: 450.48704

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)N3CCC(=N3)C4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)N3CCC(=N3)C4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C24H26N4O5/c29-23(27-15-12-20(25-27)18-8-4-3-5-9-18)17-33-24(30)19-10-11-21(22(16-19)28(31)32)26-13-6-1-2-7-14-26/h3-5,8-11,16H,1-2,6-7,12-15,17H2