[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate CAS Name: 4-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]benzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate Traditional Name: 4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C21H26N4O5 MolecularWeight: 414.45494

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=C(C=C2)C(=O)OCC(=O)N3CCCCCC3)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=C(C=C2)C(=O)OCC(=O)N3CCCCCC3)C)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O5/c1-15-20(25(28)29)16(2)24(22-15)13-17-7-9-18(10-8-17)21(27)30-14-19(26)23-11-5-3-4-6-12-23/h7-10H,3-6,11-14H2,1-2H3