(3,5-dimethyl-1H-pyrazol-4-yl)boronic acid

• ChemBase ID: 180184
• Molecular Formular: C5H9BN2O2
• Molecular Mass: 139.94816
• Monoisotopic Mass: 140.07570794
• SMILES: c1(c([nH]nc1C)C)B(O)O
• Canonical SMILES: OB(c1c(C)n[nH]c1C)O
• InChI: InChI=1S/C5H9BN2O2/c1-3-5(6(9)10)4(2)8-7-3/h9-10H,1-2H3,(H,7,8)
• InChIKey: YABZNRCHCVTPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-1H-pyrazol-4-yl)boronic acid
• IUPAC Traditional name: 3,5-dimethyl-1H-pyrazol-4-ylboronic acid
• Synonyms: 3,5-Dimethylpyrazole-4-boronic acid

Database IDs

• CAS Number: 857530-80-4
• PubChem SID: 164236094
• PubChem CID: 21988885

CALCULATED PROPERTIES

• Acid pKa: 8.257616
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.15024973
• LogD (pH = 7.4): 0.09610065
• Log P: 0.1523
• Molar Refractivity: 34.0321 cm^3
• Polarizability: 13.905005 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true