2-[(2S)-4-[(5-fluoranyl-2-pyrazol-1-yl-phenyl)methyl]-1-(3-methylbutyl)piperazin-1-ium-2-yl]ethanol

Systemtic Name: 2-[(2S)-4-[(5-fluoranyl-2-pyrazol-1-yl-phenyl)methyl]-1-(3-methylbutyl)piperazin-1-ium-2-yl]ethanol Openeye Name: 2-[(2S)-4-[(5-fluoro-2-pyrazol-1-yl-phenyl)methyl]-1-isopentyl-piperazin-1-ium-2-yl]ethanol CAS Name: 2-[(2S)-4-[[5-fluoro-2-(1-pyrazolyl)phenyl]methyl]-1-(3-methylbutyl)-2-piperazin-1-iumyl]ethanol IUPAC Name: 2-[(2S)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1-(3-methylbutyl)piperazin-1-ium-2-yl]ethanol Traditional Name: 2-[(2S)-4-(5-fluoro-2-pyrazol-1-yl-benzyl)-1-isoamyl-piperazin-1-ium-2-yl]ethanol Formula: C21H32FN4O+ MolecularWeight: 375.503383

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC[NH+]1CCN(CC1CCO)CC2=C(C=CC(=C2)F)N3C=CC=N3

Isomeric SMILES

CC(C)CC[NH+]1CCN(C[C@@H]1CCO)CC2=C(C=CC(=C2)F)N3C=CC=N3

InChI

InChI=1S/C21H31FN4O/c1-17(2)6-10-25-12-11-24(16-20(25)7-13-27)15-18-14-19(22)4-5-21(18)26-9-3-8-23-26/h3-5,8-9,14,17,20,27H,6-7,10-13,15-16H2,1-2H3/p+1/t20-/m0/s1