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

• ChemBase ID: 288788
• Molecular Formular: C13H21BN2O2
• Molecular Mass: 248.12904
• Monoisotopic Mass: 248.16960832
• SMILES: CC1(C)C(C)(C)OB(c2cn(CC3CC3)nc2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)CC1CC1
• InChI: InChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)11-7-15-16(9-11)8-10-5-6-10/h7,9-10H,5-6,8H2,1-4H3
• InChIKey: LJUAHBJQFILHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000801-75-1
• PubChem SID: 180674319
• PubChem CID: 53407213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8841681
• LogD (pH = 7.4): 2.8841996
• Log P: 2.8842
• Molar Refractivity: 76.5585 cm^3
• Polarizability: 27.3722 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%