1-(2-fluorophenyl)-3-methyl-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 255701
• Molecular Formular: C10H11ClFN3
• Molecular Mass: 227.6658432
• Monoisotopic Mass: 227.06255327
• SMILES: n1(c(cc(n1)C)N)c1c(F)cccc1.Cl
• Canonical SMILES: Cc1nn(c(c1)N)c1ccccc1F.Cl
• InChI: InChI=1S/C10H10FN3.ClH/c1-7-6-10(12)14(13-7)9-5-3-2-4-8(9)11;/h2-6H,12H2,1H3;1H
• InChIKey: UMTUBGHCWKZRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-3-methyl-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 2-(2-fluorophenyl)-5-methylpyrazol-3-amine hydrochloride
• Synonyms: 1-(2-fluorophenyl)-3-methyl-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD09971659
• PubChem SID: 164311611
• PubChem CID: 42933698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5824554
• LogD (pH = 7.4): 1.5933607
• Log P: 1.5935014
• Molar Refractivity: 53.1813 cm^3
• Polarizability: 19.960703 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.022

Product Information

• Purity: 95%