CAS 1022092-33-6 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile (HCID 56965733)

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Basic information

CAS: 1022092-33-6
Standard SMILES: CC1(C)OB(c2cnn(CCC#N)c2)OC1(C)C
InChIKey: LUKJAULGXVGMSP-UHFFFAOYSA-N
Molecular formula: C12H18BN3O2
Average molar mass: 247.1 g/mol
Monoisotopic mass: 247.14920722

Names & identifiers

Preferred name: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile
IUPAC: 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile
English name: 4-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile
Molecular formula: C12H18BN3O2
Molecular weight: 247.1

Names & synonyms

1022092-33-64-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)propanenitrileMFCD166602333-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRAZOL-1-YL]PROPANENITRILE1H-Pyrazole-1-propanenitrile, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propanenitrile3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propanenitrile1-(2-Cyanoethyl)-1H-pyrazole-4-boronic Acid Pinacol Ester4-(4455-Tetramethyl-132-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrileSCHEMBL520251DTXSID10719217

Show more names

-1H-pyrazole-1-propanenitrile3-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)propanenitrile 95+%4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile - [T16065]

LUKJAULGXVGMSP-UHFFFAOYSA-N(1-(2-CYANOETHYL)-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTERAKOS015919944CS-W019099SB15556DA-22633DS-13215SY102452

Properties

Computed structural properties

Topological polar surface area: 60.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 348

Physicochemical properties

Boiling point: 408.7 · 408.7±25.0 °C(Predicted)
Density: 1.09 · 1.09±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 1.69 · 1.69±0.10(Predicted)
Appearance: Off-white to light yellow Solid
HS Code: 2933199090 · 2933199090

Safety & regulation

Safety data

hs_code: 2933199090

Chemistry & industry

Applications

Uses4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile is a useful reactant for the preparation of bicyclic BET bromodomain inhibitors.