[3-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [3-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] ester IUPAC Name: [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-[bis(3-keto-5-methyl-3-pyrazolin-4-yl)methyl]phenyl] ester Formula: C22H22N4O5S MolecularWeight: 454.49888

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)C(C3=C(NNC3=O)C)C4=C(NNC4=O)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)C(C3=C(NNC3=O)C)C4=C(NNC4=O)C

InChI

InChI=1S/C22H22N4O5S/c1-12-7-9-17(10-8-12)32(29,30)31-16-6-4-5-15(11-16)20(18-13(2)23-25-21(18)27)19-14(3)24-26-22(19)28/h4-11,20H,1-3H3,(H2,23,25,27)(H2,24,26,28)