(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)boronic acid

• ChemBase ID: 801856
• Molecular Formular: C7H11BN2O2
• Molecular Mass: 165.98544
• Monoisotopic Mass: 166.091358
• SMILES: B(O)(O)c1n(nc(c1)C1CC1)C
• Canonical SMILES: OB(c1cc(nn1C)C1CC1)O
• InChI: InChI=1S/C7H11BN2O2/c1-10-7(8(11)12)4-6(9-10)5-2-3-5/h4-5,11-12H,2-3H2,1H3
• InChIKey: OHNZNBHJVCLEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)boronic acid
• IUPAC Traditional name: 5-cyclopropyl-2-methylpyrazol-3-ylboronic acid
• Synonyms: 1-METHYL-3-CYCLOPROPYL-1H-PYRAZOLE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.6989
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.71326864
• LogD (pH = 7.4): 0.69242233
• Log P: 0.7136
• Molar Refractivity: 50.7509 cm^3
• Polarizability: 16.84985 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%