ethyl 1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C20H28N3O2+ MolecularWeight: 342.45522

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC[NH+](CC1)CC2=C(NN=C2)C3=CC(=C(C=C3)C)C

Isomeric SMILES

CCOC(=O)C1CC[NH+](CC1)CC2=C(NN=C2)C3=CC(=C(C=C3)C)C

InChI

InChI=1S/C20H27N3O2/c1-4-25-20(24)16-7-9-23(10-8-16)13-18-12-21-22-19(18)17-6-5-14(2)15(3)11-17/h5-6,11-12,16H,4,7-10,13H2,1-3H3,(H,21,22)/p+1