[5-methyl-4-(4-methylphenyl)sulfanyl-2-phenyl-pyrazol-3-yl] 4-methyl-3-nitro-benzoate

Systemtic Name: [5-methyl-4-(4-methylphenyl)sulfanyl-2-phenyl-pyrazol-3-yl] 4-methyl-3-nitro-benzoate Openeye Name: [5-methyl-2-phenyl-4-(p-tolylsulfanyl)pyrazol-3-yl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [5-methyl-4-[(4-methylphenyl)thio]-2-phenyl-3-pyrazolyl] ester IUPAC Name: [5-methyl-4-(4-methylphenyl)sulfanyl-2-phenylpyrazol-3-yl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [5-methyl-2-phenyl-4-(p-tolylthio)pyrazol-3-yl] ester Formula: C25H21N3O4S MolecularWeight: 459.51694

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(N(N=C2C)C3=CC=CC=C3)OC(=O)C4=CC(=C(C=C4)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(N(N=C2C)C3=CC=CC=C3)OC(=O)C4=CC(=C(C=C4)C)[N+](=O)[O-]

InChI

InChI=1S/C25H21N3O4S/c1-16-9-13-21(14-10-16)33-23-18(3)26-27(20-7-5-4-6-8-20)24(23)32-25(29)19-12-11-17(2)22(15-19)28(30)31/h4-15H,1-3H3