1-[(2,5-difluorophenyl)methyl]-4-methyl-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 265639
• Molecular Formular: C11H12ClF2N3
• Molecular Mass: 259.6828864
• Monoisotopic Mass: 259.06878152
• SMILES: n1(c(c(cn1)C)N)Cc1c(ccc(c1)F)F.Cl
• Canonical SMILES: Fc1ccc(c(c1)Cn1ncc(c1N)C)F.Cl
• InChI: InChI=1S/C11H11F2N3.ClH/c1-7-5-15-16(11(7)14)6-8-4-9(12)2-3-10(8)13;/h2-5H,6,14H2,1H3;1H
• InChIKey: OFDXIAATPBRNIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,5-difluorophenyl)methyl]-4-methyl-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 2-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-3-amine hydrochloride
• Synonyms: 1-[(2,5-difluorophenyl)methyl]-4-methyl-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD14705813
• PubChem SID: 164321549
• PubChem CID: 47002474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1806567
• LogD (pH = 7.4): 2.1847172
• Log P: 2.1847694
• Molar Refractivity: 69.0017 cm^3
• Polarizability: 20.79879 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.935

Product Information

• Purity: 95%