[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-(4-methylphenyl)-1-phenyl-pyrazole-4-carboxylate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-(4-methylphenyl)-1-phenyl-pyrazole-4-carboxylate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 1-phenyl-3-(p-tolyl)pyrazole-4-carboxylate CAS Name: 3-(4-methylphenyl)-1-phenyl-4-pyrazolecarboxylic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate Traditional Name: 1-phenyl-3-(p-tolyl)pyrazole-4-carboxylic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C28H28N5O3+ MolecularWeight: 482.55362

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NN(C=C2C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)C5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)C2=NN(C=C2C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)C5=CC=CC=C5

InChI

InChI=1S/C28H27N5O3/c1-21-10-12-22(13-11-21)27-24(19-33(30-27)23-7-3-2-4-8-23)28(35)36-20-26(34)32-17-15-31(16-18-32)25-9-5-6-14-29-25/h2-14,19H,15-18,20H2,1H3/p+1