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

• ChemBase ID: 259322
• Molecular Formular: C13H16FN3
• Molecular Mass: 233.2846432
• Monoisotopic Mass: 233.13282575
• SMILES: n1c(cc([nH]1)CCCNC)c1ccc(cc1)F
• Canonical SMILES: CNCCCc1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C13H16FN3/c1-15-8-2-3-12-9-13(17-16-12)10-4-6-11(14)7-5-10/h4-7,9,15H,2-3,8H2,1H3,(H,16,17)
• InChIKey: MFKRTYXINKLSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858013
• PubChem SID: 164315232
• PubChem CID: 39869071

CALCULATED PROPERTIES

• Acid pKa: 14.821436
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.72149533
• LogD (pH = 7.4): -0.224322
• Log P: 2.50888
• Molar Refractivity: 67.3615 cm^3
• Polarizability: 26.548994 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.113

Product Information

• Purity: 95%