tert-butyl 4-[2-[3-(1H-pyrazol-5-yl)phenyl]ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: tert-butyl 4-[2-[3-(1H-pyrazol-5-yl)phenyl]ethyl]piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-[2-[3-(1H-pyrazol-5-yl)phenyl]ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-[3-(1H-pyrazol-5-yl)phenyl]ethyl]-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[2-[3-(1H-pyrazol-5-yl)phenyl]ethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-[3-(1H-pyrazol-5-yl)phenyl]ethyl]piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C20H29N4O2+ MolecularWeight: 357.46986

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC[NH+](CC1)CCC2=CC=CC(=C2)C3=CC=NN3

Isomeric SMILES

CC(C)(C)OC(=O)N1CC[NH+](CC1)CCC2=CC=CC(=C2)C3=CC=NN3

InChI

InChI=1S/C20H28N4O2/c1-20(2,3)26-19(25)24-13-11-23(12-14-24)10-8-16-5-4-6-17(15-16)18-7-9-21-22-18/h4-7,9,15H,8,10-14H2,1-3H3,(H,21,22)/p+1