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

Systemtic Name: [2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-pyrazol-3-yl] 3-nitrobenzoate Openeye Name: [2-tert-butyl-4-(4-chlorophenyl)sulfanyl-5-methyl-pyrazol-3-yl] 3-nitrobenzoate CAS Name: 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] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [2-tert-butyl-4-[(4-chlorophenyl)thio]-5-methyl-pyrazol-3-yl] ester Formula: C21H20ClN3O4S MolecularWeight: 445.9192

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1SC2=CC=C(C=C2)Cl)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-])C(C)(C)C

Isomeric SMILES

CC1=NN(C(=C1SC2=CC=C(C=C2)Cl)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-])C(C)(C)C

InChI

InChI=1S/C21H20ClN3O4S/c1-13-18(30-17-10-8-15(22)9-11-17)19(24(23-13)21(2,3)4)29-20(26)14-6-5-7-16(12-14)25(27)28/h5-12H,1-4H3