(3-phenyl-1H-pyrazol-5-yl)boronic acid

• ChemBase ID: 801855
• Molecular Formular: C9H9BN2O2
• Molecular Mass: 187.99096
• Monoisotopic Mass: 188.07570794
• SMILES: B(O)(O)c1[nH]nc(c1)c1ccccc1
• Canonical SMILES: OB(c1[nH]nc(c1)c1ccccc1)O
• InChI: InChI=1S/C9H9BN2O2/c13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6,13-14H,(H,11,12)
• InChIKey: IXRIVZQAHMPEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyl-1H-pyrazol-5-yl)boronic acid
• IUPAC Traditional name: 5-phenyl-2H-pyrazol-3-ylboronic acid
• Synonyms: 3-PHENYL-1H-PYRAZOLE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.685092
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9931018
• LogD (pH = 7.4): 1.9715734
• Log P: 1.9934
• Molar Refractivity: 48.3084 cm^3
• Polarizability: 21.308558 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%