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1-Boc-3,5-dimethylpyrazole-4-boronic acid pinacol ester

1-Boc-3,5-dimethylpyrazole-4-boronic acid pinacol ester

Inquiry

Molecular Formula:

C16H27BN2O4

Molecular Weight:

322.21

CAS Number:

1073354-70-7

Catalog Number:

1073354-70-7

Product Information

Molecular Formula:

C16H27BN2O4

Molecular Weight:

322.21

Description

1-Boc-3,5-dimethylpyrazole-4-boronic acid pinacol ester is a key reagent in biomedical research, specifically in the development of boron-containing drugs. It is frequently used in the synthesis of protein kinase inhibitors, which may be used in drug development for cancer treatments.

Synonyms

tert-Butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate; 3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylic Acid tert-Butyl Ester; 3,5-Dimethyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyrazole-1-carboxylic acid tert-Butyl Ester; 1-Boc-3,5-dimethyl-1H-pyrazole-4-boronic Acid Pinacol Ester; 1-tert-Butoxycarbonyl-3,5-dimethylpyrazole-4-boronic acid pinacol ester; 1-(tert-Butoxycarbonyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 3,5-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester, N1-BOC protected

IUPAC Name

tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=C(N(N=C2C)C(=O)OC(C)(C)C)C

InChI

InChI=1S/C16H27BN2O4/c1-10-12(17-22-15(6,7)16(8,9)23-17)11(2)19(18-10)13(20)21-14(3,4)5/h1-9H3

InChI Key

GNLNGVZPEKSDAR-UHFFFAOYSA-N

Boiling Point

421.0±55.0°C (Predicted)

Melting Point

109-113°C

Flash Point

Not applicable

Purity

95%

Density

1.07±0.1 g/cm3 (Predicted)

Appearance

Solid

Storage

Store at 2-8°C

Safety Information

Precautionary Statement

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Signal Word

Warning

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

322.2063875 g/mol

Monoisotopic Mass

322.2063875 g/mol

Topological Polar Surface Area

62.6Å²

Heavy Atom Count

Formal Charge

Complexity

459

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-113121528-A	Multi-target inhibition compound, composition, functional molecule and application thereof	2020-01-15
WO-2021127499-A1	Protein tyrosine phosphatase inhibitors and methods of use thereof	2019-12-18
CA-3130154-A1	Pyrazolopyridine derivatives as inhibitors of pask	2019-02-25
CN-113474344-A	Pyrazolopyridine derivatives as PASK inhibitors	2019-02-25
IL-285751-D0	New compounds and their pharmaceutical preparations for the treatment of diseases	2019-02-25
KR-20210134001-A	Pyrazolopyridine derivatives as inhibitors of PSK	2019-02-25
US-2020024261-A1	Difluoromethyl-phenyl triazoles	2018-07-20
WO-2020016443-A1	Difluoromethyl-phenyl triazoles as gaba receptor modulators	2018-07-20
CN-112424197-A	Difluoromethyl-phenyl triazoles as GABA receptor modulators	2018-07-20
US-10941137-B2	Difluoromethyl-phenyl triazoles	2018-07-20

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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