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

• ChemBase ID: 291126
• Molecular Formular: C5H9BN2O2
• Molecular Mass: 139.94816
• Monoisotopic Mass: 140.07570794
• SMILES: Cc1nn(C)c(B(O)O)c1
• Canonical SMILES: OB(c1cc(nn1C)C)O
• InChI: InChI=1S/C5H9BN2O2/c1-4-3-5(6(9)10)8(2)7-4/h3,9-10H,1-2H3
• InChIKey: RAAWPADCPXAWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-dimethyl-1H-pyrazol-5-yl)boronic acid
• IUPAC Traditional name: 2,5-dimethylpyrazol-3-ylboronic acid
• Synonyms: (1,3-Dimethyl-1H-pyrazol-5-yl)boronic acid; 1,3-DIMETHYLPYRAZOLE-5-BORONIC ACID

Database IDs

• CAS Number: 847818-68-2
• MDL Number: MFCD12407383
• PubChem SID: 180676657
• PubChem CID: 11252054

CALCULATED PROPERTIES

• Acid pKa: 8.707924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.026625684
• LogD (pH = 7.4): 0.006246863
• Log P: 0.027
• Molar Refractivity: 43.3517 cm^3
• Polarizability: 13.903511 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%