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

Systemtic Name: [2-tert-butyl-5-methyl-4-(phenylsulfonyl)pyrazol-3-yl] 2-nitrobenzoate Openeye Name: [4-(benzenesulfonyl)-2-tert-butyl-5-methyl-pyrazol-3-yl] 2-nitrobenzoate CAS Name: 2-nitrobenzoic acid [4-(benzenesulfonyl)-2-tert-butyl-5-methyl-3-pyrazolyl] ester IUPAC Name: [4-(benzenesulfonyl)-2-tert-butyl-5-methylpyrazol-3-yl] 2-nitrobenzoate Traditional Name: 2-nitrobenzoic acid (4-besyl-2-tert-butyl-5-methyl-pyrazol-3-yl) ester Formula: C21H21N3O6S MolecularWeight: 443.47294

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1S(=O)(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3[N+](=O)[O-])C(C)(C)C

Isomeric SMILES

CC1=NN(C(=C1S(=O)(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3[N+](=O)[O-])C(C)(C)C

InChI

InChI=1S/C21H21N3O6S/c1-14-18(31(28,29)15-10-6-5-7-11-15)19(23(22-14)21(2,3)4)30-20(25)16-12-8-9-13-17(16)24(26)27/h5-13H,1-4H3