{5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl}(methyl)amine dihydrochloride

• ChemBase ID: 261234
• Molecular Formular: C15H22Cl2FN3
• Molecular Mass: 334.2596832
• Monoisotopic Mass: 333.1174813
• SMILES: n1c(cc([nH]1)CCCCCNC)c1ccc(cc1)F.Cl.Cl
• Canonical SMILES: CNCCCCCc1[nH]nc(c1)c1ccc(cc1)F.Cl.Cl
• InChI: InChI=1S/C15H20FN3.2ClH/c1-17-10-4-2-3-5-14-11-15(19-18-14)12-6-8-13(16)9-7-12;;/h6-9,11,17H,2-5,10H2,1H3,(H,18,19);2*1H
• InChIKey: LQVBZOYMNGXBNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl}(methyl)amine dihydrochloride
• IUPAC Traditional name: {5-[5-(4-fluorophenyl)-2H-pyrazol-3-yl]pentyl}(methyl)amine dihydrochloride
• Synonyms: {5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl}(methyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD12912826
• PubChem SID: 164317144
• PubChem CID: 45791745

CALCULATED PROPERTIES

• Acid pKa: 14.827395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.16232431
• LogD (pH = 7.4): 0.5081554
• Log P: 3.3980172
• Molar Refractivity: 76.5635 cm^3
• Polarizability: 30.238625 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.171

Product Information

• Purity: 95%