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

Systemtic Name: [2-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)amino]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[(3,5-dimethyl-1-phenyl-4-pyrazolyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)amino]-2-keto-ethyl] ester Formula: C21H20N4O7S MolecularWeight: 472.4711

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC=CC=C2)C)NC(=O)COC(=O)C3=CC(=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)NC(=O)COC(=O)C3=CC(=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O7S/c1-13-20(14(2)24(23-13)16-7-5-4-6-8-16)22-19(26)12-32-21(27)15-9-10-18(33(3,30)31)17(11-15)25(28)29/h4-11H,12H2,1-3H3,(H,22,26)