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

• ChemBase ID: 261796
• Molecular Formular: C16H24Cl2FN3
• Molecular Mass: 348.2862632
• Monoisotopic Mass: 347.13313136
• SMILES: n1(c(cc(n1)CCCCCNC)c1ccc(cc1)F)C.Cl.Cl
• Canonical SMILES: CNCCCCCc1cc(n(n1)C)c1ccc(cc1)F.Cl.Cl
• InChI: InChI=1S/C16H22FN3.2ClH/c1-18-11-5-3-4-6-15-12-16(20(2)19-15)13-7-9-14(17)10-8-13;;/h7-10,12,18H,3-6,11H2,1-2H3;2*1H
• InChIKey: IICMGEHNTNJCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912991
• PubChem SID: 164317706
• PubChem CID: 45791898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0703348
• LogD (pH = 7.4): 0.2758005
• Log P: 3.1656663
• Molar Refractivity: 91.5737 cm^3
• Polarizability: 31.993204 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.161

Product Information

• Purity: 95%