ethyl 4-[[(3S)-3-(5-fluoranyl-2-methoxy-phenyl)carbonylpiperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate

Systemtic Name: ethyl 4-[[(3S)-3-(5-fluoranyl-2-methoxy-phenyl)carbonylpiperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Openeye Name: ethyl 4-[[(3S)-3-(5-fluoro-2-methoxy-benzoyl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate CAS Name: 4-[[(3S)-3-[(5-fluoro-2-methoxyphenyl)-oxomethyl]-1-piperidin-1-iumyl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Traditional Name: 4-[[(3S)-3-(5-fluoro-2-methoxy-benzoyl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester Formula: C20H25FN3O4+ MolecularWeight: 390.428603

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24FN3O4/c1-3-28-20(26)18-14(10-22-23-18)12-24-8-4-5-13(11-24)19(25)16-9-15(21)6-7-17(16)27-2/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,22,23)/p+1/t13-/m0/s1