3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperidine hydrochloride

• ChemBase ID: 62829
• Molecular Formular: C9H13ClF3N3
• Molecular Mass: 255.6678296
• Monoisotopic Mass: 255.07500977
• SMILES: c1(cc(n[nH]1)C1CNCCC1)C(F)(F)F.Cl
• Canonical SMILES: FC(c1[nH]nc(c1)C1CCCNC1)(F)F.Cl
• InChI: InChI=1S/C9H12F3N3.ClH/c10-9(11,12)8-4-7(14-15-8)6-2-1-3-13-5-6;/h4,6,13H,1-3,5H2,(H,14,15);1H
• InChIKey: GJWCSWFEOUMPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperidine hydrochloride
• IUPAC Traditional name: 3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperidine hydrochloride
• Synonyms: 3-(5-Trifluoromethyl-1H-pyrazol-3-yl)-piperidine hydrochloride

Database IDs

• MDL Number: MFCD21606099
• PubChem SID: 162028568
• PubChem CID: 71298833

CALCULATED PROPERTIES

• Acid pKa: 12.345786
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7188487
• LogD (pH = 7.4): -0.6933937
• Log P: 1.4661349
• Molar Refractivity: 50.4657 cm^3
• Polarizability: 18.27991 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false