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

• ChemBase ID: 283526
• Molecular Formular: C5H9BN2O2
• Molecular Mass: 139.94816
• Monoisotopic Mass: 140.07570794
• SMILES: c1(n(ncc1)CC)B(O)O
• Canonical SMILES: CCn1nccc1B(O)O
• InChI: InChI=1S/C5H9BN2O2/c1-2-8-5(6(9)10)3-4-7-8/h3-4,9-10H,2H2,1H3
• InChIKey: ZMKALWZRSCXBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-1H-pyrazol-5-yl)boronic acid
• IUPAC Traditional name: 2-ethylpyrazol-3-ylboronic acid
• Synonyms: (1-ethyl-1H-pyrazol-5-yl)boranediol; 1-ETHYL-1H-PYRAZOL-5-YLBORONIC ACID

Database IDs

• MDL Number: MFCD03419491
• PubChem SID: 180669057
• PubChem CID: 49964170

CALCULATED PROPERTIES

• Acid pKa: 8.690482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19860885
• LogD (pH = 7.4): 0.17731863
• Log P: 0.1989
• Molar Refractivity: 43.5088 cm^3
• Polarizability: 13.980022 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.239

Product Information

• Purity: 95%; 98%