1-[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-amine

• ChemBase ID: 265006
• Molecular Formular: C12H14FN3
• Molecular Mass: 219.2580632
• Monoisotopic Mass: 219.11717568
• SMILES: n1(c(c(cn1)C(N)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1C)C(N)C
• InChI: InChI=1S/C12H14FN3/c1-8(14)12-7-15-16(9(12)2)11-5-3-10(13)4-6-11/h3-8H,14H2,1-2H3
• InChIKey: NYCUYYYDOOFYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-amine
• IUPAC Traditional name: 1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
• Synonyms: 1-[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD13621149
• PubChem SID: 164320916
• PubChem CID: 42950335

CALCULATED PROPERTIES

• Log P: 1.943671
• Molar Refractivity: 62.678 cm^3
• Polarizability: 24.019522 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0209236
• LogD (pH = 7.4): 0.06929707

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 1.905

Product Information

• Purity: 95%