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

Systemtic Name: [2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate Openeye Name: [2-oxo-2-(prop-2-ynylamino)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-oxo-2-(prop-2-ynylamino)ethyl] ester IUPAC Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 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-keto-2-(propargylamino)ethyl] ester Formula: C18H18N4O5 MolecularWeight: 370.35932

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H18N4O5/c1-4-9-19-16(23)11-27-18(24)15-7-5-14(6-8-15)10-21-13(3)17(22(25)26)12(2)20-21/h1,5-8H,9-11H2,2-3H3,(H,19,23)