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

• ChemBase ID: 281657
• Molecular Formular: C4H5F2N3
• Molecular Mass: 133.0994064
• Monoisotopic Mass: 133.04515362
• SMILES: n1(ncc(c1)N)C(F)F
• Canonical SMILES: FC(n1ncc(c1)N)F
• InChI: InChI=1S/C4H5F2N3/c5-4(6)9-2-3(7)1-8-9/h1-2,4H,7H2
• InChIKey: JYZVNUKJBUJJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11558117
• PubChem SID: 180667188
• PubChem CID: 33781814

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

• Hydrophobicity(logP): -0.232

Product Information

• Purity: 95%