1-(cyclopropylmethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 801889
• Molecular Formular: C13H21BN2O2
• Molecular Mass: 248.12904
• Monoisotopic Mass: 248.16960832
• SMILES: CC1(C)OB(OC1(C)C)c1n(ncc1)CC1CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnn1CC1CC1
• InChI: InChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)11-7-8-15-16(11)9-10-5-6-10/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: BDBAOKHZOZINLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-(CYCLOPROPYLMETHYL)PYRAZOLE-5-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8268886
• LogD (pH = 7.4): 2.8268998
• Log P: 2.8269
• Molar Refractivity: 75.8118 cm^3
• Polarizability: 27.372868 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%