4-fluoro-1-methyl-1H-pyrazole

• ChemBase ID: 813879
• Molecular Formular: C4H5FN2
• Molecular Mass: 100.0943032
• Monoisotopic Mass: 100.04367639
• SMILES: n1(ncc(c1)F)C
• Canonical SMILES: Cn1cc(cn1)F
• InChI: InChI=1S/C4H5FN2/c1-7-3-4(5)2-6-7/h2-3H,1H3
• InChIKey: FSOOSGIZMQWMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-fluoro-1-methylpyrazole
• Synonyms: 4-fluoro-1-methyl-1H-pyrazole

Database IDs

• CAS Number: 69843-14-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.54380524
• LogD (pH = 7.4): 0.5438078
• Log P: 0.5438078
• Molar Refractivity: 35.1778 cm^3
• Polarizability: 8.657263 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%