1-(difluoromethyl)-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 265402
• Molecular Formular: C4H6ClF2N3
• Molecular Mass: 169.5603464
• Monoisotopic Mass: 169.02183133
• SMILES: n1(ncc(c1)N)C(F)F.Cl
• Canonical SMILES: FC(n1ncc(c1)N)F.Cl
• InChI: InChI=1S/C4H5F2N3.ClH/c5-4(6)9-2-3(7)1-8-9;/h1-2,4H,7H2;1H
• InChIKey: VFTVLJWWKQMKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: 1-(difluoromethyl)pyrazol-4-amine hydrochloride
• Synonyms: 1-(difluoromethyl)-1H-pyrazol-4-amine hydrochloride

Database IDs

• MDL Number: MFCD14705743
• PubChem SID: 164321312
• PubChem CID: 47002394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49892813
• LogD (pH = 7.4): 0.49893802
• Log P: 0.49893817
• Molar Refractivity: 39.6707 cm^3
• Polarizability: 9.848302 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -0.232

Product Information

• Purity: 95%