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

Systemtic Name: [2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-pyrazol-3-yl] 2-methyl-3-nitro-benzoate Openeye Name: [2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-pyrazol-3-yl] 2-methyl-3-nitro-benzoate CAS Name: 2-methyl-3-nitrobenzoic acid [2-tert-butyl-4-[(4-chlorophenyl)thio]-5-methyl-3-pyrazolyl] ester IUPAC Name: [2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-3-yl] 2-methyl-3-nitrobenzoate Traditional Name: 2-methyl-3-nitro-benzoic acid [2-tert-butyl-4-[(4-chlorophenyl)thio]-5-methyl-pyrazol-3-yl] ester Formula: C22H22ClN3O4S MolecularWeight: 459.94578

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC2=C(C(=NN2C(C)(C)C)C)SC3=CC=C(C=C3)Cl

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC2=C(C(=NN2C(C)(C)C)C)SC3=CC=C(C=C3)Cl

InChI

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