[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxidanylidene-ethyl] 4-bromanyl-3-nitro-benzoate

Systemtic Name: [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxidanylidene-ethyl] 4-bromanyl-3-nitro-benzoate Openeye Name: [2-[[3,5-dimethyl-1-(p-tolyl)pyrazol-4-yl]amino]-2-oxo-ethyl] 4-bromo-3-nitro-benzoate CAS Name: 4-bromo-3-nitrobenzoic acid [2-[[3,5-dimethyl-1-(4-methylphenyl)-4-pyrazolyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate Traditional Name: 4-bromo-3-nitro-benzoic acid [2-[[3,5-dimethyl-1-(p-tolyl)pyrazol-4-yl]amino]-2-keto-ethyl] ester Formula: C21H19BrN4O5 MolecularWeight: 487.30336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=C(C(=N2)C)NC(=O)COC(=O)C3=CC(=C(C=C3)Br)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=C(C(=N2)C)NC(=O)COC(=O)C3=CC(=C(C=C3)Br)[N+](=O)[O-])C

InChI

InChI=1S/C21H19BrN4O5/c1-12-4-7-16(8-5-12)25-14(3)20(13(2)24-25)23-19(27)11-31-21(28)15-6-9-17(22)18(10-15)26(29)30/h4-10H,11H2,1-3H3,(H,23,27)