tert-butyl 1-(5-cyanopyridin-2-yl)-3-methyl-4-(1H-pyrazol-5-yl)piperazin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 1-(5-cyanopyridin-2-yl)-3-methyl-4-(1H-pyrazol-5-yl)piperazin-1-ium-1-carboxylate Openeye Name: tert-butyl 1-(5-cyano-2-pyridyl)-3-methyl-4-(1H-pyrazol-5-yl)piperazin-1-ium-1-carboxylate CAS Name: 1-(5-cyano-2-pyridinyl)-3-methyl-4-(1H-pyrazol-5-yl)-1-piperazin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-(5-cyanopyridin-2-yl)-3-methyl-4-(1H-pyrazol-5-yl)piperazin-1-ium-1-carboxylate Traditional Name: 1-(5-cyano-2-pyridyl)-3-methyl-4-(1H-pyrazol-5-yl)piperazin-1-ium-1-carboxylic acid tert-butyl ester Formula: C19H25N6O2+ MolecularWeight: 369.4408

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H25N6O2/c1-14-13-25(18(26)27-19(2,3)4,17-6-5-15(11-20)12-21-17)10-9-24(14)16-7-8-22-23-16/h5-8,12,14H,9-10,13H2,1-4H3,(H,22,23)/q+1