(4-chloro-1-methyl-1H-pyrazol-5-yl)boronic acid

• ChemBase ID: 801849
• Molecular Formular: C4H6BClN2O2
• Molecular Mass: 160.36664
• Monoisotopic Mass: 160.02108552
• SMILES: B(O)(O)c1n(ncc1Cl)C
• Canonical SMILES: OB(c1c(Cl)cnn1C)O
• InChI: InChI=1S/C4H6BClN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2,9-10H,1H3
• InChIKey: OOMKKPQNFKTFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-1-methyl-1H-pyrazol-5-yl)boronic acid
• IUPAC Traditional name: 4-chloro-2-methylpyrazol-3-ylboronic acid
• Synonyms: 1-METHYL-4-CHLORO-1H-PYRAZOLE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.418006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37387684
• LogD (pH = 7.4): 0.33481964
• Log P: 0.3744
• Molar Refractivity: 43.565 cm^3
• Polarizability: 14.138597 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%