[4-(2-chloranyl-4-nitro-phenyl)carbonyl-5-methyl-2-prop-2-enyl-pyrazol-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [4-(2-chloranyl-4-nitro-phenyl)carbonyl-5-methyl-2-prop-2-enyl-pyrazol-3-yl] 4-methylbenzenesulfonate Openeye Name: [2-allyl-4-(2-chloro-4-nitro-benzoyl)-5-methyl-pyrazol-3-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[(2-chloro-4-nitrophenyl)-oxomethyl]-5-methyl-2-prop-2-enyl-3-pyrazolyl] ester IUPAC Name: [4-(2-chloro-4-nitrobenzoyl)-5-methyl-2-prop-2-enylpyrazol-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-allyl-4-(2-chloro-4-nitro-benzoyl)-5-methyl-pyrazol-3-yl] ester Formula: C21H18ClN3O6S MolecularWeight: 475.90212

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2CC=C)C)C(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2CC=C)C)C(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C21H18ClN3O6S/c1-4-11-24-21(31-32(29,30)16-8-5-13(2)6-9-16)19(14(3)23-24)20(26)17-10-7-15(25(27)28)12-18(17)22/h4-10,12H,1,11H2,2-3H3