1-(difluoromethyl)-3-methyl-1H-pyrazole

• ChemBase ID: 33652
• Molecular Formular: C5H6F2N2
• Molecular Mass: 132.1113464
• Monoisotopic Mass: 132.04990464
• SMILES: n1(nc(cc1)C)C(F)F
• Canonical SMILES: FC(n1ccc(n1)C)F
• InChI: InChI=1S/C5H6F2N2/c1-4-2-3-9(8-4)5(6)7/h2-3,5H,1H3
• InChIKey: AEJSDPLGJZFJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-3-methyl-1H-pyrazole
• IUPAC Traditional name: 1-(difluoromethyl)-3-methylpyrazole
• Synonyms: 1-(Difluoromethyl)-3-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD04968778
• PubChem SID: 160996959
• PubChem CID: 5135684

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4589926
• LogD (pH = 7.4): 1.4592313
• Log P: 1.4592342
• Molar Refractivity: 39.5618 cm^3
• Polarizability: 10.378084 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false