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

Systemtic Name: ethyl 4-[[(3S)-3-(3-fluoranyl-4-methoxy-phenyl)carbonylpiperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Openeye Name: ethyl 4-[[(3S)-3-(3-fluoro-4-methoxy-benzoyl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate CAS Name: 4-[[(3S)-3-[(3-fluoro-4-methoxyphenyl)-oxomethyl]-1-piperidin-1-iumyl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Traditional Name: 4-[[(3S)-3-(3-fluoro-4-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=CC(=C(C=C3)OC)F

Isomeric SMILES

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

InChI

InChI=1S/C20H24FN3O4/c1-3-28-20(26)18-15(10-22-23-18)12-24-8-4-5-14(11-24)19(25)13-6-7-17(27-2)16(21)9-13/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3,(H,22,23)/p+1/t14-/m0/s1