ethyl 4-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)-5-pyridin-4-yl-piperazin-4-ium-2-carboxylate

Systemtic Name: ethyl 4-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)-5-pyridin-4-yl-piperazin-4-ium-2-carboxylate Openeye Name: ethyl 4-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)-5-(4-pyridyl)piperazin-4-ium-2-carboxylate CAS Name: 4-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)-5-pyridin-4-yl-2-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)-5-pyridin-4-ylpiperazin-4-ium-2-carboxylate Traditional Name: 4-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)-5-(4-pyridyl)piperazin-4-ium-2-carboxylic acid ethyl ester Formula: C21H23FN5O2+ MolecularWeight: 396.438023

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1C[N+](C(CN1)C2=CC=NC=C2)(C3=CC=C(C=C3)F)C4=CC=NN4

Isomeric SMILES

CCOC(=O)C1C[N+](C(CN1)C2=CC=NC=C2)(C3=CC=C(C=C3)F)C4=CC=NN4

InChI

InChI=1S/C21H23FN5O2/c1-2-29-21(28)18-14-27(20-9-12-25-26-20,17-5-3-16(22)4-6-17)19(13-24-18)15-7-10-23-11-8-15/h3-12,18-19,24H,2,13-14H2,1H3,(H,25,26)/q+1