1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 271954
• Molecular Formular: C6H10ClF2N3
• Molecular Mass: 197.6135064
• Monoisotopic Mass: 197.05313146
• SMILES: n1(nc(c(c1C)N)C)C(F)F.Cl
• Canonical SMILES: Cc1nn(c(c1N)C)C(F)F.Cl
• InChI: InChI=1S/C6H9F2N3.ClH/c1-3-5(9)4(2)11(10-3)6(7)8;/h6H,9H2,1-2H3;1H
• InChIKey: KZGOZFWALKIMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: 1-(difluoromethyl)-3,5-dimethylpyrazol-4-amine hydrochloride
• Synonyms: 1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-amine hydrochloride

Database IDs

• MDL Number: MFCD18089461
• PubChem SID: 164327864
• PubChem CID: 50988185

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8296098
• LogD (pH = 7.4): 0.8298664
• Log P: 0.8298696
• Molar Refractivity: 49.4119 cm^3
• Polarizability: 13.273515 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.206

Product Information

• Purity: 95%