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

Systemtic Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] 4-phenylbutanoate Openeye Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] 4-phenylbutanoate CAS Name: 4-phenylbutanoic 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] 4-phenylbutanoate Traditional Name: 4-phenylbutyric acid [2-tert-butyl-5-methyl-4-[(2-nitrophenyl)thio]pyrazol-3-yl] ester Formula: C24H27N3O4S MolecularWeight: 453.55388

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1SC2=CC=CC=C2[N+](=O)[O-])OC(=O)CCCC3=CC=CC=C3)C(C)(C)C

Isomeric SMILES

CC1=NN(C(=C1SC2=CC=CC=C2[N+](=O)[O-])OC(=O)CCCC3=CC=CC=C3)C(C)(C)C

InChI

InChI=1S/C24H27N3O4S/c1-17-22(32-20-15-9-8-14-19(20)27(29)30)23(26(25-17)24(2,3)4)31-21(28)16-10-13-18-11-6-5-7-12-18/h5-9,11-12,14-15H,10,13,16H2,1-4H3