[1-(propan-2-yl)-1H-pyrazol-4-yl]boronic acid

• ChemBase ID: 292184
• Molecular Formular: C6H11BN2O2
• Molecular Mass: 153.97474
• Monoisotopic Mass: 154.091358
• SMILES: CC(n1ncc(B(O)O)c1)C
• Canonical SMILES: OB(c1cnn(c1)C(C)C)O
• InChI: InChI=1S/C6H11BN2O2/c1-5(2)9-4-6(3-8-9)7(10)11/h3-5,10-11H,1-2H3
• InChIKey: VLVZNLMUFJYZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)-1H-pyrazol-4-yl]boronic acid
• IUPAC Traditional name: 1-isopropylpyrazol-4-ylboronic acid
• Synonyms: (1-Isopropyl-1H-pyrazol-4-yl)boronic acid; 1-ISOPROPYL-1H-PYRAZOL-4-YLBORONIC ACID

Database IDs

• CAS Number: 1201643-90-4
• MDL Number: MFCD16036118
• PubChem SID: 180677715
• PubChem CID: 53216602

CALCULATED PROPERTIES

• Acid pKa: 8.197113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6684022
• LogD (pH = 7.4): 0.60531676
• Log P: 0.6693
• Molar Refractivity: 48.6743 cm^3
• Polarizability: 15.811118 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%