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

• ChemBase ID: 290054
• Molecular Formular: C12H21BN2O2
• Molecular Mass: 236.11834
• Monoisotopic Mass: 236.16960832
• SMILES: CC1(C)C(C)(C)OB(c2ccnn2C(C)C)O1
• Canonical SMILES: CC(n1nccc1B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C12H21BN2O2/c1-9(2)15-10(7-8-14-15)13-16-11(3,4)12(5,6)17-13/h7-9H,1-6H3
• InChIKey: ZKZJXVGTTZXHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-isopropyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-Isopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-ISOPROPYL-1H-PYRAZOLE-5-BORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 1282518-60-8
• MDL Number: MFCD17167306
• PubChem SID: 180675585
• PubChem CID: 56776710

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.872589
• LogD (pH = 7.4): 2.8725998
• Log P: 2.8726
• Molar Refractivity: 73.0372 cm^3
• Polarizability: 26.259117 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%