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

• ChemBase ID: 291808
• Molecular Formular: C10H15BF2N2O2
• Molecular Mass: 244.0461064
• Monoisotopic Mass: 244.11946457
• SMILES: CC1(C)OB(OC1(C)C)c1cn(nc1)C(F)F
• Canonical SMILES: FC(n1ncc(c1)B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C10H15BF2N2O2/c1-9(2)10(3,4)17-11(16-9)7-5-14-15(6-7)8(12)13/h5-6,8H,1-4H3
• InChIKey: SACVSUQLLHEZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1206640-82-5
• MDL Number: MFCD17011852
• PubChem SID: 180677339
• PubChem CID: 49757986

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0284922
• LogD (pH = 7.4): 3.0284998
• Log P: 3.0285
• Molar Refractivity: 64.6254 cm^3
• Polarizability: 22.205494 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%