tert-butyl 1-(4-cyanophenyl)-3-methyl-4-(1H-pyrazol-5-yl)piperazin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 1-(4-cyanophenyl)-3-methyl-4-(1H-pyrazol-5-yl)piperazin-1-ium-1-carboxylate Openeye Name: tert-butyl 1-(4-cyanophenyl)-3-methyl-4-(1H-pyrazol-5-yl)piperazin-1-ium-1-carboxylate CAS Name: 1-(4-cyanophenyl)-3-methyl-4-(1H-pyrazol-5-yl)-1-piperazin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-(4-cyanophenyl)-3-methyl-4-(1H-pyrazol-5-yl)piperazin-1-ium-1-carboxylate Traditional Name: 1-(4-cyanophenyl)-3-methyl-4-(1H-pyrazol-5-yl)piperazin-1-ium-1-carboxylic acid tert-butyl ester Formula: C20H26N5O2+ MolecularWeight: 368.45274

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Descriptors Computed from Structure

Canonical SMILES:

CC1C[N+](CCN1C2=CC=NN2)(C3=CC=C(C=C3)C#N)C(=O)OC(C)(C)C

Isomeric SMILES

CC1C[N+](CCN1C2=CC=NN2)(C3=CC=C(C=C3)C#N)C(=O)OC(C)(C)C

InChI

InChI=1S/C20H26N5O2/c1-15-14-25(19(26)27-20(2,3)4,17-7-5-16(13-21)6-8-17)12-11-24(15)18-9-10-22-23-18/h5-10,15H,11-12,14H2,1-4H3,(H,22,23)/q+1