1-cyclopropyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 288633
• Molecular Formular: C12H19BN2O2
• Molecular Mass: 234.10246
• Monoisotopic Mass: 234.15395826
• SMILES: CC1(C)C(C)(C)OB(c2cn(C3CC3)nc2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)C1CC1
• InChI: InChI=1S/C12H19BN2O2/c1-11(2)12(3,4)17-13(16-11)9-7-14-15(8-9)10-5-6-10/h7-8,10H,5-6H2,1-4H3
• InChIKey: NLWYVKHISUTBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-cyclopropyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-Cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 1151802-22-0
• MDL Number: MFCD16659007
• PubChem SID: 180674164
• PubChem CID: 59327133

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5704703
• LogD (pH = 7.4): 2.5704997
• Log P: 2.5705
• Molar Refractivity: 71.8277 cm^3
• Polarizability: 25.531914 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%