[2-(2,4-dimethylphenyl)-5-propan-2-yl-pyrazol-3-yl] 4-nitrobenzenesulfonate

Systemtic Name: [2-(2,4-dimethylphenyl)-5-propan-2-yl-pyrazol-3-yl] 4-nitrobenzenesulfonate Openeye Name: [2-(2,4-dimethylphenyl)-5-isopropyl-pyrazol-3-yl] 4-nitrobenzenesulfonate CAS Name: 4-nitrobenzenesulfonic acid [2-(2,4-dimethylphenyl)-5-propan-2-yl-3-pyrazolyl] ester IUPAC Name: [2-(2,4-dimethylphenyl)-5-propan-2-ylpyrazol-3-yl] 4-nitrobenzenesulfonate Traditional Name: 4-nitrobenzenesulfonic acid [2-(2,4-dimethylphenyl)-5-isopropyl-pyrazol-3-yl] ester Formula: C20H21N3O5S MolecularWeight: 415.46284

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)N2C(=CC(=N2)C(C)C)OS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)N2C(=CC(=N2)C(C)C)OS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])C

InChI

InChI=1S/C20H21N3O5S/c1-13(2)18-12-20(22(21-18)19-10-5-14(3)11-15(19)4)28-29(26,27)17-8-6-16(7-9-17)23(24)25/h5-13H,1-4H3