(1-cyclopropyl-1H-pyrazol-4-yl)boronic acid

• ChemBase ID: 801220
• Molecular Formular: C6H9BN2O2
• Molecular Mass: 151.95886
• Monoisotopic Mass: 152.07570794
• SMILES: B(O)(O)c1cnn(c1)C1CC1
• Canonical SMILES: OB(c1cnn(c1)C1CC1)O
• InChI: InChI=1S/C6H9BN2O2/c10-7(11)5-3-8-9(4-5)6-1-2-6/h3-4,6,10-11H,1-2H2
• InChIKey: HACQYPYUKMKUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-cyclopropyl-1H-pyrazol-4-yl)boronic acid
• IUPAC Traditional name: 1-cyclopropylpyrazol-4-ylboronic acid
• Synonyms: 1-CYCLOPROPYL-1H-PYRAZOL-4-YLBORONIC ACID

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.196772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30900186
• LogD (pH = 7.4): 0.24586998
• Log P: 0.3099
• Molar Refractivity: 46.7181 cm^3
• Polarizability: 15.095465 Å^3
• Polar Surface Area: 58.28 Å^2

PROPERTIES

Product Information

• Purity: 98%