tert-butyl 4-(4-chlorophenyl)-4-(1H-pyrazol-5-yl)-3-pyridin-4-yl-piperazin-4-ium-1-carboxylate

Systemtic Name: tert-butyl 4-(4-chlorophenyl)-4-(1H-pyrazol-5-yl)-3-pyridin-4-yl-piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-(4-chlorophenyl)-4-(1H-pyrazol-5-yl)-3-(4-pyridyl)piperazin-4-ium-1-carboxylate CAS Name: 4-(4-chlorophenyl)-4-(1H-pyrazol-5-yl)-3-pyridin-4-yl-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(4-chlorophenyl)-4-(1H-pyrazol-5-yl)-3-pyridin-4-ylpiperazin-4-ium-1-carboxylate Traditional Name: 4-(4-chlorophenyl)-4-(1H-pyrazol-5-yl)-3-(4-pyridyl)piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C23H27ClN5O2+ MolecularWeight: 440.94578

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC[N+](C(C1)C2=CC=NC=C2)(C3=CC=C(C=C3)Cl)C4=CC=NN4

Isomeric SMILES

CC(C)(C)OC(=O)N1CC[N+](C(C1)C2=CC=NC=C2)(C3=CC=C(C=C3)Cl)C4=CC=NN4

InChI

InChI=1S/C23H27ClN5O2/c1-23(2,3)31-22(30)28-14-15-29(21-10-13-26-27-21,19-6-4-18(24)5-7-19)20(16-28)17-8-11-25-12-9-17/h4-13,20H,14-16H2,1-3H3,(H,26,27)/q+1