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

• ChemBase ID: 801878
• Molecular Formular: C8H13BN2O2
• Molecular Mass: 180.01202
• Monoisotopic Mass: 180.10700807
• SMILES: B(O)(O)c1cnn(c1)C1CCCC1
• Canonical SMILES: OB(c1cnn(c1)C1CCCC1)O
• InChI: InChI=1S/C8H13BN2O2/c12-9(13)7-5-10-11(6-7)8-3-1-2-4-8/h5-6,8,12-13H,1-4H2
• InChIKey: ZDKOFAUNSVRUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-cyclopentyl-1H-pyrazol-4-yl)boronic acid
• IUPAC Traditional name: 1-cyclopentylpyrazol-4-ylboronic acid
• Synonyms: 1-CYCLOPENTYL-1H-PYRAZOLE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.196773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1016018
• LogD (pH = 7.4): 1.0384701
• Log P: 1.1025
• Molar Refractivity: 55.9201 cm^3
• Polarizability: 18.761198 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%