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

• ChemBase ID: 245191
• Molecular Formular: C15H25BN2O3
• Molecular Mass: 292.1816
• Monoisotopic Mass: 292.19582307
• SMILES: c1(B2OC(C(O2)(C)C)(C)C)n(nc(c1)C)C1OCCCC1
• Canonical SMILES: Cc1nn(c(c1)B1OC(C(O1)(C)C)(C)C)C1CCCCO1
• InChI: InChI=1S/C15H25BN2O3/c1-11-10-12(16-20-14(2,3)15(4,5)21-16)18(17-11)13-8-6-7-9-19-13/h10,13H,6-9H2,1-5H3
• InChIKey: ATJGEGCXZOEOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21333038
• PubChem SID: 164301101
• PubChem CID: 71757662

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.982655
• LogD (pH = 7.4): 2.9826994
• Log P: 2.9827
• Molar Refractivity: 86.4948 cm^3
• Polarizability: 31.752136 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.787

Product Information

• Purity: 95%