ethyl 4-[[(3S)-3-(3-propan-2-yloxyphenyl)carbonylpiperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate

Systemtic Name: ethyl 4-[[(3S)-3-(3-propan-2-yloxyphenyl)carbonylpiperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Openeye Name: ethyl 4-[[(3S)-3-(3-isopropoxybenzoyl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate CAS Name: 4-[[(3S)-3-[oxo-(3-propan-2-yloxyphenyl)methyl]-1-piperidin-1-iumyl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[[(3S)-3-(3-propan-2-yloxybenzoyl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Traditional Name: 4-[[(3S)-3-(3-isopropoxybenzoyl)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester Formula: C22H30N3O4+ MolecularWeight: 400.4913

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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(C)C

Isomeric SMILES

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

InChI

InChI=1S/C22H29N3O4/c1-4-28-22(27)20-18(12-23-24-20)14-25-10-6-8-17(13-25)21(26)16-7-5-9-19(11-16)29-15(2)3/h5,7,9,11-12,15,17H,4,6,8,10,13-14H2,1-3H3,(H,23,24)/p+1/t17-/m0/s1