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

Systemtic Name: ethyl 4-[[(3S)-3-(2-hydroxyethyl)-4-propan-2-yl-piperazin-4-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Openeye Name: ethyl 4-[[(3S)-3-(2-hydroxyethyl)-4-isopropyl-piperazin-4-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate CAS Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-propan-2-yl-1-piperazin-4-iumyl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[[(3S)-3-(2-hydroxyethyl)-4-propan-2-ylpiperazin-4-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Traditional Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-isopropyl-piperazin-4-ium-1-yl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester Formula: C16H29N4O3+ MolecularWeight: 325.42646

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=NN1)CN2CC[NH+](C(C2)CCO)C(C)C

Isomeric SMILES

CCOC(=O)C1=C(C=NN1)CN2CC[NH+]([C@H](C2)CCO)C(C)C

InChI

InChI=1S/C16H28N4O3/c1-4-23-16(22)15-13(9-17-18-15)10-19-6-7-20(12(2)3)14(11-19)5-8-21/h9,12,14,21H,4-8,10-11H2,1-3H3,(H,17,18)/p+1/t14-/m0/s1