[5-methyl-4-(4-nitrophenyl)sulfanyl-2-phenyl-pyrazol-3-yl] 3-methylbutanoate

Systemtic Name: [5-methyl-4-(4-nitrophenyl)sulfanyl-2-phenyl-pyrazol-3-yl] 3-methylbutanoate Openeye Name: [5-methyl-4-(4-nitrophenyl)sulfanyl-2-phenyl-pyrazol-3-yl] 3-methylbutanoate CAS Name: 3-methylbutanoic acid [5-methyl-4-[(4-nitrophenyl)thio]-2-phenyl-3-pyrazolyl] ester IUPAC Name: [5-methyl-4-(4-nitrophenyl)sulfanyl-2-phenylpyrazol-3-yl] 3-methylbutanoate Traditional Name: 3-methylbutyric acid [5-methyl-4-[(4-nitrophenyl)thio]-2-phenyl-pyrazol-3-yl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O4S/c1-14(2)13-19(25)28-21-20(29-18-11-9-17(10-12-18)24(26)27)15(3)22-23(21)16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3