(3-ethyl-1-methyl-1H-pyrazol-5-yl)boronic acid

• ChemBase ID: 801857
• Molecular Formular: C6H11BN2O2
• Molecular Mass: 153.97474
• Monoisotopic Mass: 154.091358
• SMILES: B(O)(O)c1n(nc(c1)CC)C
• Canonical SMILES: CCc1nn(c(c1)B(O)O)C
• InChI: InChI=1S/C6H11BN2O2/c1-3-5-4-6(7(10)11)9(2)8-5/h4,10-11H,3H2,1-2H3
• InChIKey: MKTDVMYWAJEDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethyl-1-methyl-1H-pyrazol-5-yl)boronic acid
• IUPAC Traditional name: 5-ethyl-2-methylpyrazol-3-ylboronic acid
• Synonyms: 1-METHYL-3-ETHYL-1H-PYRAZOLE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.704083
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6548465
• LogD (pH = 7.4): 0.6342673
• Log P: 0.6552
• Molar Refractivity: 47.9786 cm^3
• Polarizability: 15.734238 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%