[2-[1-(3-chloranyl-4-methyl-phenyl)ethyl]-5-methyl-4-phenyl-pyrazol-3-yl] 3,4-dinitrobenzenesulfonate

Systemtic Name: [2-[1-(3-chloranyl-4-methyl-phenyl)ethyl]-5-methyl-4-phenyl-pyrazol-3-yl] 3,4-dinitrobenzenesulfonate Openeye Name: [2-[1-(3-chloro-4-methyl-phenyl)ethyl]-5-methyl-4-phenyl-pyrazol-3-yl] 3,4-dinitrobenzenesulfonate CAS Name: 3,4-dinitrobenzenesulfonic acid [2-[1-(3-chloro-4-methylphenyl)ethyl]-5-methyl-4-phenyl-3-pyrazolyl] ester IUPAC Name: [2-[1-(3-chloro-4-methylphenyl)ethyl]-5-methyl-4-phenylpyrazol-3-yl] 3,4-dinitrobenzenesulfonate Traditional Name: 3,4-dinitrobenzenesulfonic acid [2-[1-(3-chloro-4-methyl-phenyl)ethyl]-5-methyl-4-phenyl-pyrazol-3-yl] ester Formula: C25H21ClN4O7S MolecularWeight: 556.97484

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(C)N2C(=C(C(=N2)C)C3=CC=CC=C3)OS(=O)(=O)C4=CC(=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])Cl

Isomeric SMILES

CC1=C(C=C(C=C1)C(C)N2C(=C(C(=N2)C)C3=CC=CC=C3)OS(=O)(=O)C4=CC(=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])Cl

InChI

InChI=1S/C25H21ClN4O7S/c1-15-9-10-19(13-21(15)26)17(3)28-25(24(16(2)27-28)18-7-5-4-6-8-18)37-38(35,36)20-11-12-22(29(31)32)23(14-20)30(33)34/h4-14,17H,1-3H3