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

Systemtic Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] 4-phenylbenzoate Openeye Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] 4-phenylbenzoate CAS Name: 4-phenylbenzoic 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-phenylbenzoate Traditional Name: 4-phenylbenzoic acid [2-tert-butyl-5-methyl-4-[(2-nitrophenyl)thio]pyrazol-3-yl] ester Formula: C27H25N3O4S MolecularWeight: 487.5701

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1SC2=CC=CC=C2[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(C)(C)C

Isomeric SMILES

CC1=NN(C(=C1SC2=CC=CC=C2[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(C)(C)C

InChI

InChI=1S/C27H25N3O4S/c1-18-24(35-23-13-9-8-12-22(23)30(32)33)25(29(28-18)27(2,3)4)34-26(31)21-16-14-20(15-17-21)19-10-6-5-7-11-19/h5-17H,1-4H3