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

• ChemBase ID: 801148
• Molecular Formular: C5H9BN2O2
• Molecular Mass: 139.94816
• Monoisotopic Mass: 140.07570794
• SMILES: B(O)(O)c1cnn(c1C)C
• Canonical SMILES: OB(c1cnn(c1C)C)O
• InChI: InChI=1S/C5H9BN2O2/c1-4-5(6(9)10)3-7-8(4)2/h3,9-10H,1-2H3
• InChIKey: NAYVNBPKYJFKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,5-dimethyl-1H-pyrazol-4-yl)boronic acid
• IUPAC Traditional name: 1,5-dimethylpyrazol-4-ylboronic acid
• Synonyms: 1,5-DIMETHYLPYRAZOLE-4-BORONIC ACID

Database IDs

• CAS Number: 1204333-57-2

CALCULATED PROPERTIES

• Acid pKa: 8.281784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07262753
• LogD (pH = 7.4): -0.12511466
• Log P: -0.0718
• Molar Refractivity: 44.6566 cm^3
• Polarizability: 13.904398 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%