[2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] 3,4-dimethylbenzoate

Systemtic Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] 3,4-dimethylbenzoate Openeye Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] 3,4-dimethylbenzoate CAS Name: 3,4-dimethylbenzoic acid [2-tert-butyl-5-methyl-4-[(2-nitrophenyl)thio]-3-pyrazolyl] ester IUPAC Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 3,4-dimethylbenzoate Traditional Name: 3,4-dimethylbenzoic acid [2-tert-butyl-5-methyl-4-[(2-nitrophenyl)thio]pyrazol-3-yl] ester Formula: C23H25N3O4S MolecularWeight: 439.5273

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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