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

Systemtic Name: ethyl 4-[[(3S)-3-(3-methoxyphenyl)carbonylpiperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Openeye Name: ethyl 4-[[(3S)-3-(3-methoxybenzoyl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate CAS Name: 4-[[(3S)-3-[(3-methoxyphenyl)-oxomethyl]-1-piperidin-1-iumyl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[[(3S)-3-(3-methoxybenzoyl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Traditional Name: 4-[[(3S)-3-m-anisoylpiperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester Formula: C20H26N3O4+ MolecularWeight: 372.43814

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N3O4/c1-3-27-20(25)18-16(11-21-22-18)13-23-9-5-7-15(12-23)19(24)14-6-4-8-17(10-14)26-2/h4,6,8,10-11,15H,3,5,7,9,12-13H2,1-2H3,(H,21,22)/p+1/t15-/m0/s1