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

Systemtic Name: [2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-pyrazol-3-yl] 4-chloranyl-3-nitro-benzoate Openeye Name: [2-tert-butyl-5-methyl-4-(p-tolylsulfanyl)pyrazol-3-yl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-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] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [2-tert-butyl-5-methyl-4-(p-tolylthio)pyrazol-3-yl] ester Formula: C22H22ClN3O4S MolecularWeight: 459.94578

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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=CC(=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C22H22ClN3O4S/c1-13-6-9-16(10-7-13)31-19-14(2)24-25(22(3,4)5)20(19)30-21(27)15-8-11-17(23)18(12-15)26(28)29/h6-12H,1-5H3