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

• ChemBase ID: 801847
• Molecular Formular: C7H11BN2O2
• Molecular Mass: 165.98544
• Monoisotopic Mass: 166.091358
• SMILES: B(O)(O)c1n(ncc1)CC1CC1
• Canonical SMILES: OB(c1ccnn1CC1CC1)O
• InChI: InChI=1S/C7H11BN2O2/c11-8(12)7-3-4-9-10(7)5-6-1-2-6/h3-4,6,11-12H,1-2,5H2
• InChIKey: YNOXEYKCHSYWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.689059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5660081
• LogD (pH = 7.4): 0.54464954
• Log P: 0.5663
• Molar Refractivity: 50.7022 cm^3
• Polarizability: 16.92781 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%