4-fluoro-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 38046
• Molecular Formular: C5H7FN2
• Molecular Mass: 114.1208832
• Monoisotopic Mass: 114.05932645
• SMILES: n1[nH]c(c(c1C)F)C
• Canonical SMILES: Cc1[nH]nc(c1F)C
• InChI: InChI=1S/C5H7FN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
• InChIKey: MBXNQRHRCODJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-fluoro-3,5-dimethyl-2H-pyrazole
• Synonyms: 4-Fluoro-3,5-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 57160-76-6
• MDL Number: MFCD12028416
• PubChem SID: 161001353
• PubChem CID: 19382744

CALCULATED PROPERTIES

• Acid pKa: 14.2530775
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7508706
• LogD (pH = 7.4): 0.7510607
• Log P: 0.7510632
• Molar Refractivity: 29.703 cm^3
• Polarizability: 10.396987 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false