ethyl 1-(2-chlorophenyl)-5-[[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]methyl]pyrazole-4-carboxylate

Systemtic Name: ethyl 1-(2-chlorophenyl)-5-[[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]methyl]pyrazole-4-carboxylate Openeye Name: ethyl 1-(2-chlorophenyl)-5-[[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]methyl]pyrazole-4-carboxylate CAS Name: 1-(2-chlorophenyl)-5-[[4-(2-pyridinylmethyl)-1-piperazin-1-iumyl]methyl]-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 1-(2-chlorophenyl)-5-[[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]methyl]pyrazole-4-carboxylate Traditional Name: 1-(2-chlorophenyl)-5-[[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]methyl]pyrazole-4-carboxylic acid ethyl ester Formula: C23H27ClN5O2+ MolecularWeight: 440.94578

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2Cl)C[NH+]3CCN(CC3)CC4=CC=CC=N4

Isomeric SMILES

CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2Cl)C[NH+]3CCN(CC3)CC4=CC=CC=N4

InChI

InChI=1S/C23H26ClN5O2/c1-2-31-23(30)19-15-26-29(21-9-4-3-8-20(21)24)22(19)17-28-13-11-27(12-14-28)16-18-7-5-6-10-25-18/h3-10,15H,2,11-14,16-17H2,1H3/p+1