[2-[[2-(4-fluorophenyl)-5-methyl-pyrazol-3-yl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[[2-(4-fluorophenyl)-5-methyl-pyrazol-3-yl]amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[[2-(4-fluorophenyl)-5-methyl-pyrazol-3-yl]amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[[2-(4-fluorophenyl)-5-methyl-3-pyrazolyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[[2-(4-fluorophenyl)-5-methyl-pyrazol-3-yl]amino]-2-keto-ethyl] ester Formula: C20H17FN4O5S MolecularWeight: 444.436183

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H17FN4O5S/c1-12-9-18(24(23-12)15-6-4-14(21)5-7-15)22-19(26)11-30-20(27)13-3-8-17(31-2)16(10-13)25(28)29/h3-10H,11H2,1-2H3,(H,22,26)