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

• ChemBase ID: 261712
• Molecular Formular: C13H16FN3
• Molecular Mass: 233.2846432
• Monoisotopic Mass: 233.13282575
• SMILES: n1c(cc([nH]1)CCCNC)c1cc(F)ccc1
• Canonical SMILES: CNCCCc1[nH]nc(c1)c1cccc(c1)F
• InChI: InChI=1S/C13H16FN3/c1-15-7-3-6-12-9-13(17-16-12)10-4-2-5-11(14)8-10/h2,4-5,8-9,15H,3,6-7H2,1H3,(H,16,17)
• InChIKey: YDKKQNKFKDNSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912958
• PubChem SID: 164317622
• PubChem CID: 45791814

CALCULATED PROPERTIES

• Acid pKa: 14.736679
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.72140896
• LogD (pH = 7.4): -0.22411764
• Log P: 2.50888
• Molar Refractivity: 67.3615 cm^3
• Polarizability: 26.552217 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.113

Product Information

• Purity: 95%