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

• ChemBase ID: 261850
• Molecular Formular: C15H20FN3
• Molecular Mass: 261.3378032
• Monoisotopic Mass: 261.16412588
• SMILES: n1c(cc([nH]1)CCCCCNC)c1cc(F)ccc1
• Canonical SMILES: CNCCCCCc1[nH]nc(c1)c1cccc(c1)F
• InChI: InChI=1S/C15H20FN3/c1-17-9-4-2-3-8-14-11-15(19-18-14)12-6-5-7-13(16)10-12/h5-7,10-11,17H,2-4,8-9H2,1H3,(H,18,19)
• InChIKey: MSXJPEDQDWULSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913010
• PubChem SID: 164317760
• PubChem CID: 45791915

CALCULATED PROPERTIES

• Acid pKa: 14.742641
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.1624189
• LogD (pH = 7.4): 0.50815666
• Log P: 3.3980172
• Molar Refractivity: 76.5635 cm^3
• Polarizability: 30.241861 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%