2-(1H-pyrazol-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase ID: 804904
• Molecular Formular: C13H17BN4O2
• Molecular Mass: 272.11068
• Monoisotopic Mass: 272.1444562
• SMILES: CC1(C)OB(OC1(C)C)c1ccnc(n1)n1nccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc(n1)n1cccn1
• InChI: InChI=1S/C13H17BN4O2/c1-12(2)13(3,4)20-14(19-12)10-6-8-15-11(17-10)18-9-5-7-16-18/h5-9H,1-4H3
• InChIKey: QMWKHOWOPQGURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 2-(pyrazol-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 2-(1H-PYRAZOL-1-YL)PYRIMIDINE-4-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1016748
• LogD (pH = 7.4): 3.1016996
• Log P: 3.1017
• Molar Refractivity: 70.9986 cm^3
• Polarizability: 28.64777 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%