3,5-Dimethylpyrazole-4-boronic Acid Pinacol Ester

Inquiry

Molecular Formula:

C11H19N2O2B

Molecular Weight:

222.09

CAS Number:

857530-80-4

Catalog Number:

857530-80-4

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

Canonical 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 ℃ at 760 mmHg

Melting Point

163-168 ℃ (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

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

222.1539580 g/mol

Monoisotopic Mass

222.1539580 g/mol

Topological Polar Surface Area

47.1Å²

Heavy Atom Count

Formal Charge

Complexity

267

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

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

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