[1-(propan-2-yl)-1H-pyrazol-5-yl]boronic acid

• ChemBase ID: 802717
• Molecular Formular: C6H11BN2O2
• Molecular Mass: 153.97474
• Monoisotopic Mass: 154.091358
• SMILES: B(O)(O)c1n(ncc1)C(C)C
• Canonical SMILES: OB(c1ccnn1C(C)C)O
• InChI: InChI=1S/C6H11BN2O2/c1-5(2)9-6(7(10)11)3-4-8-9/h3-5,10-11H,1-2H3
• InChIKey: RWQOGZHKBNANKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)-1H-pyrazol-5-yl]boronic acid
• IUPAC Traditional name: 2-isopropylpyrazol-3-ylboronic acid
• Synonyms: 1-ISOPROPYL-1H-PYRAZOLE-5-BORONIC ACID

Database IDs

• CAS Number: 839714-33-9

CALCULATED PROPERTIES

• Acid pKa: 8.682106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61170423
• LogD (pH = 7.4): 0.59000885
• Log P: 0.612
• Molar Refractivity: 47.9276 cm^3
• Polarizability: 15.81173 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%