ethyl 4-[[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate

Systemtic Name: ethyl 4-[[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Openeye Name: ethyl 4-[[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate CAS Name: 4-[[(3S)-3-(4-phenyl-1-piperazinyl)-1-piperidin-1-iumyl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Traditional Name: 4-[[(3S)-3-(4-phenylpiperazino)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester Formula: C22H32N5O2+ MolecularWeight: 398.52178

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=NN1)C[NH+]2CCCC(C2)N3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(C=NN1)C[NH+]2CCC[C@@H](C2)N3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C22H31N5O2/c1-2-29-22(28)21-18(15-23-24-21)16-25-10-6-9-20(17-25)27-13-11-26(12-14-27)19-7-4-3-5-8-19/h3-5,7-8,15,20H,2,6,9-14,16-17H2,1H3,(H,23,24)/p+1/t20-/m0/s1