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

• ChemBase ID: 813881
• Molecular Formular: C3H4BFN2O2
• Molecular Mass: 129.8854632
• Monoisotopic Mass: 130.034986
• SMILES: B(O)(O)c1[nH]ncc1F
• Canonical SMILES: OB(c1[nH]ncc1F)O
• InChI: InChI=1S/C3H4BFN2O2/c5-2-1-6-7-3(2)4(8)9/h1,8-9H,(H,6,7)
• InChIKey: DEFQCIZDXPFZRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.164666
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.048470616
• LogD (pH = 7.4): -0.01873789
• Log P: 0.0494
• Molar Refractivity: 23.7606 cm^3
• Polarizability: 10.242632 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%