[1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]methanamine hydrochloride

• ChemBase ID: 265932
• Molecular Formular: C11H13ClFN3
• Molecular Mass: 241.6924232
• Monoisotopic Mass: 241.07820333
• SMILES: n1(nc(c(c1)CN)C)c1ccc(cc1)F.Cl
• Canonical SMILES: NCc1cn(nc1C)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C11H12FN3.ClH/c1-8-9(6-13)7-15(14-8)11-4-2-10(12)3-5-11;/h2-5,7H,6,13H2,1H3;1H
• InChIKey: HCCSIADVJYQDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanamine hydrochloride
• Synonyms: [1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD15209562
• PubChem SID: 164321842
• PubChem CID: 47002547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4544007
• LogD (pH = 7.4): -0.1646766
• Log P: 1.4589049
• Molar Refractivity: 57.701 cm^3
• Polarizability: 22.177261 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 1.596

Product Information

• Purity: 95%