[4-(4-chloranyl-2-nitro-phenyl)carbonyl-2,5-dimethyl-pyrazol-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [4-(4-chloranyl-2-nitro-phenyl)carbonyl-2,5-dimethyl-pyrazol-3-yl] 4-methylbenzenesulfonate Openeye Name: [4-(4-chloro-2-nitro-benzoyl)-2,5-dimethyl-pyrazol-3-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[(4-chloro-2-nitrophenyl)-oxomethyl]-2,5-dimethyl-3-pyrazolyl] ester IUPAC Name: [4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpyrazol-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-(4-chloro-2-nitro-benzoyl)-2,5-dimethyl-pyrazol-3-yl] ester Formula: C19H16ClN3O6S MolecularWeight: 449.86484

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C19H16ClN3O6S/c1-11-4-7-14(8-5-11)30(27,28)29-19-17(12(2)21-22(19)3)18(24)15-9-6-13(20)10-16(15)23(25)26/h4-10H,1-3H3