3-[4-(3-fluorophenyl)-1H-pyrazol-3-yl]piperidine hydrochloride

• ChemBase ID: 62814
• Molecular Formular: C14H17ClFN3
• Molecular Mass: 281.7562832
• Monoisotopic Mass: 281.10950346
• SMILES: c1(c(n[nH]c1)C1CNCCC1)c1cc(F)ccc1.Cl
• Canonical SMILES: Fc1cccc(c1)c1c[nH]nc1C1CCCNC1.Cl
• InChI: InChI=1S/C14H16FN3.ClH/c15-12-5-1-3-10(7-12)13-9-17-18-14(13)11-4-2-6-16-8-11;/h1,3,5,7,9,11,16H,2,4,6,8H2,(H,17,18);1H
• InChIKey: UXOYRPSPKMTJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-fluorophenyl)-1H-pyrazol-3-yl]piperidine hydrochloride
• IUPAC Traditional name: 3-[4-(3-fluorophenyl)-1H-pyrazol-3-yl]piperidine hydrochloride
• Synonyms: 3-[4-(3-Fluoro-phenyl)-1H-pyrazol-3-yl]-piperidine hydrochloride

Database IDs

• MDL Number: MFCD21606087
• PubChem SID: 162028553
• PubChem CID: 71298821

CALCULATED PROPERTIES

• Acid pKa: 15.069409
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7508521
• LogD (pH = 7.4): 0.07725604
• Log P: 2.4582126
• Molar Refractivity: 69.9671 cm^3
• Polarizability: 27.662943 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