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

• ChemBase ID: 288158
• Molecular Formular: C4H7BN2O2
• Molecular Mass: 125.92158
• Monoisotopic Mass: 126.06005787
• SMILES: Cc1cc(n[nH]1)B(O)O
• Canonical SMILES: OB(c1cc([nH]n1)C)O
• InChI: InChI=1S/C4H7BN2O2/c1-3-2-4(5(8)9)7-6-3/h2,8-9H,1H3,(H,6,7)
• InChIKey: VWENLWUOIPCRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1H-pyrazol-3-yl)boronic acid
• IUPAC Traditional name: 5-methyl-1H-pyrazol-3-ylboronic acid
• Synonyms: (5-Methyl-1H-pyrazol-3-yl)boronic acid

Database IDs

• CAS Number: 1163248-54-1
• MDL Number: MFCD14636621
• PubChem SID: 180673689
• PubChem CID: 70701164

CALCULATED PROPERTIES

• Acid pKa: 7.884579
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6784988
• LogD (pH = 7.4): 0.55767787
• Log P: 0.6803
• Molar Refractivity: 29.7541 cm^3
• Polarizability: 12.156891 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%