(4-fluoro-1-methyl-1H-pyrazol-5-yl)boronic acid

• ChemBase ID: 813880
• Molecular Formular: C4H6BFN2O2
• Molecular Mass: 143.9120432
• Monoisotopic Mass: 144.05063606
• SMILES: B(O)(O)c1n(ncc1F)C
• Canonical SMILES: OB(c1c(F)cnn1C)O
• InChI: InChI=1S/C4H6BFN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2,9-10H,1H3
• InChIKey: ATOITQRHQYCIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-1-methyl-1H-pyrazol-5-yl)boronic acid
• IUPAC Traditional name: 4-fluoro-2-methylpyrazol-3-ylboronic acid
• Synonyms: 4-fluoro-1-methyl-1H-pyrazol-5-ylboronic acid

CALCULATED PROPERTIES

• Acid pKa: 8.264878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0048419125
• LogD (pH = 7.4): -0.05938918
• Log P: -0.0041
• Molar Refractivity: 38.9766 cm^3
• Polarizability: 11.964569 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%