3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propanenitrile

• ChemBase ID: 69066
• Molecular Formular: C12H18BN3O2
• Molecular Mass: 247.10122
• Monoisotopic Mass: 247.14920723
• SMILES: n1(ncc(c1)B1OC(C(O1)(C)C)(C)C)CCC#N
• Canonical SMILES: N#CCCn1ncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BN3O2/c1-11(2)12(3,4)18-13(17-11)10-8-15-16(9-10)7-5-6-14/h8-9H,5,7H2,1-4H3
• InChIKey: LUKJAULGXVGMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propanenitrile
• IUPAC Traditional name: 3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile

Database IDs

• CAS Number: 1022092-33-6
• MDL Number: MFCD16660233
• PubChem SID: 162034795
• PubChem CID: 56965733

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7348686
• LogD (pH = 7.4): 1.7348996
• Log P: 1.7349
• Molar Refractivity: 74.3798 cm^3
• Polarizability: 26.191782 Å^3
• Polar Surface Area: 60.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%