ethyl 4-[4-[(E)-(5-nitro-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-3-oxidanylidene-5-propyl-1H-pyrazol-2-yl]benzoate

Systemtic Name: ethyl 4-[4-[(E)-(5-nitro-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-3-oxidanylidene-5-propyl-1H-pyrazol-2-yl]benzoate Openeye Name: ethyl 4-[4-[(E)-(5-nitro-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-3-oxo-5-propyl-1H-pyrazol-2-yl]benzoate CAS Name: 4-[4-[(E)-(5-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-3-oxo-5-propyl-1H-pyrazol-2-yl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(E)-(5-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-oxo-5-propyl-1H-pyrazol-2-yl]benzoate Traditional Name: 4-[5-keto-4-[(E)-(6-keto-5-nitro-cyclohexa-2,4-dien-1-ylidene)methyl]-3-propyl-3-pyrazolin-1-yl]benzoic acid ethyl ester Formula: C22H21N3O6 MolecularWeight: 423.41864

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(=O)N(N1)C2=CC=C(C=C2)C(=O)OCC)C=C3C=CC=C(C3=O)[N+](=O)[O-]

Isomeric SMILES

CCCC1=C(C(=O)N(N1)C2=CC=C(C=C2)C(=O)OCC)/C=C/3\C=CC=C(C3=O)[N+](=O)[O-]

InChI

InChI=1S/C22H21N3O6/c1-3-6-18-17(13-15-7-5-8-19(20(15)26)25(29)30)21(27)24(23-18)16-11-9-14(10-12-16)22(28)31-4-2/h5,7-13,23H,3-4,6H2,1-2H3/b15-13+