[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]boronic acid

• ChemBase ID: 801851
• Molecular Formular: C7H13BN2O2
• Molecular Mass: 168.00132
• Monoisotopic Mass: 168.10700807
• SMILES: B(O)(O)c1n(nc(c1)C(C)C)C
• Canonical SMILES: CC(c1nn(c(c1)B(O)O)C)C
• InChI: InChI=1S/C7H13BN2O2/c1-5(2)6-4-7(8(11)12)10(3)9-6/h4-5,11-12H,1-3H3
• InChIKey: KZXKPGCWGLJBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.700256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2172621
• LogD (pH = 7.4): 1.1964867
• Log P: 1.2176
• Molar Refractivity: 52.5531 cm^3
• Polarizability: 17.5678 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2

PROPERTIES

Product Information

• Purity: 98%