[3-fluoro-4-(1H-pyrazol-1-ylmethyl)phenyl]boronic acid

• ChemBase ID: 247767
• Molecular Formular: C10H10BFN2O2
• Molecular Mass: 220.0080032
• Monoisotopic Mass: 220.08193619
• SMILES: n1(nccc1)Cc1c(cc(B(O)O)cc1)F
• Canonical SMILES: Fc1cc(ccc1Cn1cccn1)B(O)O
• InChI: InChI=1S/C10H10BFN2O2/c12-10-6-9(11(15)16)3-2-8(10)7-14-5-1-4-13-14/h1-6,15-16H,7H2
• InChIKey: FDVOYBMPDRQBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(1H-pyrazol-1-ylmethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-(pyrazol-1-ylmethyl)phenylboronic acid
• Synonyms: [3-fluoro-4-(1H-pyrazol-1-ylmethyl)phenyl]boronic acid

Database IDs

• MDL Number: MFCD14687222
• PubChem SID: 164303677
• PubChem CID: 61533122

CALCULATED PROPERTIES

• Acid pKa: 8.664155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8293812
• LogD (pH = 7.4): 1.8069024
• Log P: 1.8298
• Molar Refractivity: 64.3359 cm^3
• Polarizability: 21.39558 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%