3,5-Dimethylpyrazole-4-boronic Acid Pinacol Ester
Product Information
Molecular Formula
C11H19N2O2B
Molecular Weight
222.09
Description
3,5-Dimethylpyrazole-4-boronic acid pinacol ester can be used: To synthesize 9H-pyrimido[4,5-b]indole and aryl-benzimidazole based BET bromodomain and extra terminal (BET) protein inhibitors; To prepare naphthalimide based photo-exchangeable photochromic fluorescent molecules; As a reactant to develop DNA-encoded chemical libraries by palladium-catalyzed Suzuki coupling reaction with DNA-linked aryl halides.
Synonyms
3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC Name
3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(NN=C2C)C
InChI
InChI=1S/C11H19BN2O2/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3,(H,13,14)
InChI Key
GNUDAJTUCJEBEI-UHFFFAOYSA-N
Boiling Point
364.5 °C at 760 mmHg
Melting Point
163-168 °C (lit.)
Purity
97 %
Density
1.05 g/cm3
LogP
1.32570
Safety Information
Precautionary Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning
Computed Properties
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
222.1539580 g/mol
Monoisotopic Mass
222.1539580 g/mol
Topological Polar Surface Area
47.1Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
267
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| CN-113929688-A | Pyrazolopyrimidine compounds as ATR kinase inhibitors | 2020-07-13 |
| WO-2022012484-A1 | Pyrazolopyrimidine compound used as atr kinase inhibitor | 2020-07-13 |
| CN-113880766-A | Immunomodulator | 2020-07-04 |
| CN-113880767-A | Immunomodulator | 2020-07-04 |
| WO-2022007461-A1 | Immunomodulator | 2020-07-04 |
| WO-2022007462-A1 | Immunomodulator | 2020-07-04 |
| WO-2021255174-A1 | Small molecule modulators of il-17 | 2020-06-18 |
| WO-2021250194-A1 | Small molecule modulators of il-17 | 2020-06-12 |
| WO-2021244997-A1 | Novel imidazopyrazne derivatives | 2020-06-01 |
| WO-2021233396-A1 | Azetidine cyclic ureas | 2020-05-20 |
