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

Systemtic Name: [2-[bis(5-methyl-3-oxidanylidene-2-phenyl-1H-pyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]phenyl] ester IUPAC Name: [2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-[bis(5-keto-3-methyl-1-phenyl-3-pyrazolin-4-yl)methyl]phenyl] ester Formula: C34H30N4O5S MolecularWeight: 606.6908

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2C(C3=C(NN(C3=O)C4=CC=CC=C4)C)C5=C(NN(C5=O)C6=CC=CC=C6)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2C(C3=C(NN(C3=O)C4=CC=CC=C4)C)C5=C(NN(C5=O)C6=CC=CC=C6)C

InChI

InChI=1S/C34H30N4O5S/c1-22-18-20-27(21-19-22)44(41,42)43-29-17-11-10-16-28(29)32(30-23(2)35-37(33(30)39)25-12-6-4-7-13-25)31-24(3)36-38(34(31)40)26-14-8-5-9-15-26/h4-21,32,35-36H,1-3H3