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

Systemtic Name: (2-oxidanylidene-2-phenylazanyl-ethyl) 4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate Openeye Name: (2-anilino-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-anilino-2-oxoethyl) ester IUPAC Name: (2-anilino-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-anilino-2-keto-ethyl) ester Formula: C21H20N4O5 MolecularWeight: 408.4073

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3)C)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O5/c1-14-20(25(28)29)15(2)24(23-14)12-16-8-10-17(11-9-16)21(27)30-13-19(26)22-18-6-4-3-5-7-18/h3-11H,12-13H2,1-2H3,(H,22,26)