ethyl 4-[[(3S)-3-phenylazanylpiperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate

Systemtic Name: ethyl 4-[[(3S)-3-phenylazanylpiperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Openeye Name: ethyl 4-[[(3S)-3-anilinopiperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate CAS Name: 4-[[(3S)-3-anilino-1-piperidin-1-iumyl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[[(3S)-3-anilinopiperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Traditional Name: 4-[[(3S)-3-anilinopiperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester Formula: C18H25N4O2+ MolecularWeight: 329.4167

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=NN1)C[NH+]2CCCC(C2)NC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(C=NN1)C[NH+]2CCC[C@@H](C2)NC3=CC=CC=C3

InChI

InChI=1S/C18H24N4O2/c1-2-24-18(23)17-14(11-19-21-17)12-22-10-6-9-16(13-22)20-15-7-4-3-5-8-15/h3-5,7-8,11,16,20H,2,6,9-10,12-13H2,1H3,(H,19,21)/p+1/t16-/m0/s1