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

Systemtic Name: ethyl 4-[[(3S)-3-(2-hydroxyethyl)-4-phenethyl-piperazin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Openeye Name: ethyl 4-[[(3S)-3-(2-hydroxyethyl)-4-phenethyl-piperazin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate CAS Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-phenethyl-1-piperazin-1-iumyl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[[(3S)-3-(2-hydroxyethyl)-4-phenethylpiperazin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Traditional Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-phenethyl-piperazin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester Formula: C21H31N4O3+ MolecularWeight: 387.49584

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=NN1)C[NH+]2CCN(C(C2)CCO)CCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(C=NN1)C[NH+]2CCN([C@H](C2)CCO)CCC3=CC=CC=C3

InChI

InChI=1S/C21H30N4O3/c1-2-28-21(27)20-18(14-22-23-20)15-24-11-12-25(19(16-24)9-13-26)10-8-17-6-4-3-5-7-17/h3-7,14,19,26H,2,8-13,15-16H2,1H3,(H,22,23)/p+1/t19-/m0/s1