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

Systemtic Name: [2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-pyrazol-3-yl] 2-methyl-3-nitro-benzoate Openeye Name: [2-tert-butyl-5-methyl-4-(p-tolylsulfanyl)pyrazol-3-yl] 2-methyl-3-nitro-benzoate CAS Name: 2-methyl-3-nitrobenzoic acid [2-tert-butyl-5-methyl-4-[(4-methylphenyl)thio]-3-pyrazolyl] ester IUPAC Name: [2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanylpyrazol-3-yl] 2-methyl-3-nitrobenzoate Traditional Name: 2-methyl-3-nitro-benzoic acid [2-tert-butyl-5-methyl-4-(p-tolylthio)pyrazol-3-yl] ester Formula: C23H25N3O4S MolecularWeight: 439.5273

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H25N3O4S/c1-14-10-12-17(13-11-14)31-20-16(3)24-25(23(4,5)6)21(20)30-22(27)18-8-7-9-19(15(18)2)26(28)29/h7-13H,1-6H3