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

• ChemBase ID: 264974
• Molecular Formular: C15H20FN3
• Molecular Mass: 261.3378032
• Monoisotopic Mass: 261.16412588
• SMILES: c1([nH]nc(c1)CCCCCNC)c1ccc(cc1)F
• Canonical SMILES: CNCCCCCc1cc([nH]n1)c1ccc(cc1)F
• InChI: InChI=1S/C15H20FN3/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)
• InChIKey: ZXGMDODTOUJCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817395
• PubChem SID: 164320884
• PubChem CID: 12693322

CALCULATED PROPERTIES

• Acid pKa: 14.203668
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.19426976
• LogD (pH = 7.4): 0.15212202
• Log P: 3.0419903
• Molar Refractivity: 76.3577 cm^3
• Polarizability: 30.230465 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.171

Product Information

• Purity: 95%