[4-(1-methyl-1H-pyrazol-5-yl)phenyl]boronic acid

• ChemBase ID: 309889
• Molecular Formular: C10H11BN2O2
• Molecular Mass: 202.01754
• Monoisotopic Mass: 202.091358
• SMILES: c1(n(ncc1)C)c1ccc(B(O)O)cc1
• Canonical SMILES: OB(c1ccc(cc1)c1ccnn1C)O
• InChI: InChI=1S/C10H11BN2O2/c1-13-10(6-7-12-13)8-2-4-9(5-3-8)11(14)15/h2-7,14-15H,1H3
• InChIKey: YPHZJQOHWGFTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1-methyl-1H-pyrazol-5-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-methylpyrazol-3-yl)phenylboronic acid
• Synonyms: [4-(1-methyl-1H-pyrazol-5-yl)phenyl]boronic acid

Database IDs

• MDL Number: MFCD21364389

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3619399
• LogD (pH = 7.4): 1.3426194
• Log P: 1.3623
• Molar Refractivity: 64.5206 cm^3
• Polarizability: 23.055658 Å^3
• Polar Surface Area: 58.28 Å^2