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

• ChemBase ID: 33664
• Molecular Formular: C5H6F2N2
• Molecular Mass: 132.1113464
• Monoisotopic Mass: 132.04990464
• SMILES: c1(n[nH]c(c1)C)C(F)F
• Canonical SMILES: FC(c1cc([nH]n1)C)F
• InChI: InChI=1S/C5H6F2N2/c1-3-2-4(5(6)7)9-8-3/h2,5H,1H3,(H,8,9)
• InChIKey: QPGWGHWOAIFIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethyl)-3-methyl-1H-pyrazole; 3-(difluoromethyl)-5-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(difluoromethyl)-5-methyl-2H-pyrazole; 3-(difluoromethyl)-5-methyl-1H-pyrazole
• Synonyms: 5-(difluoromethyl)-3-methyl-1H-pyrazole; 3-(Difluoromethyl)-5-methyl-1H-pyrazole

Database IDs

• CAS Number: 934759-09-8
• MDL Number: MFCD08701204; MFCD04039283
• PubChem SID: 160996971
• PubChem CID: 2782520

CALCULATED PROPERTIES

• Acid pKa: 13.435267
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0230128
• LogD (pH = 7.4): 1.0230349
• Log P: 1.0230353
• Molar Refractivity: 29.6254 cm^3
• Polarizability: 10.372641 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false