[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[methyl-[(1-phenyl-4-pyrazolyl)methyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl] ester Formula: C21H20N4O5S MolecularWeight: 440.4723

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CN(N=C1)C2=CC=CC=C2)C(=O)COC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-]

Isomeric SMILES

CN(CC1=CN(N=C1)C2=CC=CC=C2)C(=O)COC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O5S/c1-23(12-15-11-22-24(13-15)17-6-4-3-5-7-17)20(26)14-30-21(27)16-8-9-19(31-2)18(10-16)25(28)29/h3-11,13H,12,14H2,1-2H3