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

Systemtic Name: ethyl 2-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)carbamoyl]-3-nitro-benzoate Openeye Name: ethyl 2-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)carbamoyl]-3-nitro-benzoate CAS Name: 2-[[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-oxomethyl]-3-nitrobenzoic acid ethyl ester IUPAC Name: ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate Traditional Name: 2-[(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)carbamoyl]-3-nitro-benzoic acid ethyl ester Formula: C21H20N4O6 MolecularWeight: 424.4067

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C

Isomeric SMILES

CCOC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C

InChI

InChI=1S/C21H20N4O6/c1-4-31-21(28)15-11-8-12-16(25(29)30)17(15)19(26)22-18-13(2)23(3)24(20(18)27)14-9-6-5-7-10-14/h5-12H,4H2,1-3H3,(H,22,26)