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

• ChemBase ID: 801854
• Molecular Formular: C6H9BN2O2
• Molecular Mass: 151.95886
• Monoisotopic Mass: 152.07570794
• SMILES: B(O)(O)c1[nH]nc(c1)C1CC1
• Canonical SMILES: OB(c1[nH]nc(c1)C1CC1)O
• InChI: InChI=1S/C6H9BN2O2/c10-7(11)6-3-5(8-9-6)4-1-2-4/h3-4,10-11H,1-2H2,(H,8,9)
• InChIKey: QEZUMVHFNSKEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.731105
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7667668
• LogD (pH = 7.4): 0.74741024
• Log P: 0.7671
• Molar Refractivity: 35.5349 cm^3
• Polarizability: 15.096172 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%