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

• ChemBase ID: 245192
• Molecular Formular: C17H27BN2O3
• Molecular Mass: 318.21888
• Monoisotopic Mass: 318.21147313
• SMILES: c1(B2OC(C(O2)(C)C)(C)C)n(nc(c1)C1CC1)C1OCCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(nn1C1CCCCO1)C1CC1
• InChI: InChI=1S/C17H27BN2O3/c1-16(2)17(3,4)23-18(22-16)14-11-13(12-8-9-12)19-20(14)15-7-5-6-10-21-15/h11-12,15H,5-10H2,1-4H3
• InChIKey: RGWSNXLQKXBYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144026
• PubChem SID: 164301102
• PubChem CID: 71757663

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6692753
• LogD (pH = 7.4): 3.6692996
• Log P: 3.6693
• Molar Refractivity: 93.894 cm^3
• Polarizability: 34.7048 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.231

Product Information

• Purity: 95%