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

• ChemBase ID: 801859
• Molecular Formular: C7H13BN2O2
• Molecular Mass: 168.00132
• Monoisotopic Mass: 168.10700807
• SMILES: B(O)(O)c1n(nc(c1)C)C(C)C
• Canonical SMILES: Cc1nn(c(c1)B(O)O)C(C)C
• InChI: InChI=1S/C7H13BN2O2/c1-5(2)10-7(8(11)12)4-6(3)9-10/h4-5,11-12H,1-3H3
• InChIKey: VAQGAXRRDOCBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.691485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.78222907
• LogD (pH = 7.4): 0.761066
• Log P: 0.7826
• Molar Refractivity: 52.5191 cm^3
• Polarizability: 17.56817 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%