ethyl 4-[(3S)-1-[3-(pyrazol-1-ylmethyl)phenyl]carbonylpiperidin-3-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-1-[3-(pyrazol-1-ylmethyl)phenyl]carbonylpiperidin-3-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]-3-piperidyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(3S)-1-[oxo-[3-(1-pyrazolylmethyl)phenyl]methyl]-3-piperidinyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]-3-piperidyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C23H32N5O3+ MolecularWeight: 426.53188

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C2CCCN(C2)C(=O)C3=CC(=CC=C3)CN4C=CC=N4

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@H]2CCCN(C2)C(=O)C3=CC(=CC=C3)CN4C=CC=N4

InChI

InChI=1S/C23H31N5O3/c1-2-31-23(30)26-14-12-25(13-15-26)21-8-4-10-27(18-21)22(29)20-7-3-6-19(16-20)17-28-11-5-9-24-28/h3,5-7,9,11,16,21H,2,4,8,10,12-15,17-18H2,1H3/p+1/t21-/m0/s1