1-METHYL-3-TRIFLUOROMETHYLPYRAZOLE-5-BORONIC ACID

Product Information

Molecular Formula:
C5H6BF3N2O2
Molecular Weight:
193.9195496
Description
1-Methyl-3-trifluoromethylpyrazole-5-boronic Acid is a reagent commonly employed in biomedical research. Notably, it serves as an intermediate in the synthesis of pharmaceuticals, especially drugs targeting oncological diseases, leveraging its ability to bind with proteins easily.
Synonyms
1-METHYL-3-TRIFLUOROMETHYLPYRAZOLE-5-BORONIC ACID; AKOS BRN-1191
IUPAC Name
[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boronic acid
Canonical SMILES
B(C1=CC(=NN1C)C(F)(F)F)(O)O
InChI
InChI=1S/C5H6BF3N2O2/c1-11-4(6(12)13)2-3(10-11)5(7,8)9/h2,12-13H,1H3
InChI Key
XPUNXPPXMANQGF-UHFFFAOYSA-N
Melting Point
132-137 °C
Flash Point
Not applicable
Purity
98%
Storage
2-8°C

Computed Properties

Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
1
Exact Mass
194.0474421 g/mol
Monoisotopic Mass
194.0474421 g/mol
Topological Polar Surface Area
58.3Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
189
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
WO-2021191359-A1 Monoacylglycerol lipase modulators 2020-03-26
US-2020392116-A1 SUBSTITUTED HETEROCYCLES AS c-MYC TARGETING AGENTS 2019-06-17
JP-2022509765-A 5-Hydroxy-7-oxabicyclo [2.2.1] heptane-2-carboxamide derivative for inducing cartilage formation to treat joint injury 2018-12-06
CN-114174265-A Substituted heterocycles as c-MYC targeting agents 2018-08-31
JP-2022511287-A Substituted heterocyclic compound as a c-MYC targeting agent 2018-08-31
US-2021395206-A1 SUBSTITUTED HETEROCYCLES AS c-MYC TARGETING AGENTS 2018-08-31
BR-112020025538-A2 CYANOTRIAZOL COMPOUNDS AND USES OF THE SAME 2018-06-19
CN-112313217-A Cyanotriazole compounds and use thereof 2018-06-19
KR-20210022646-A Cyanotriazole compounds and uses thereof 2018-06-19
US-2019343838-A1 Kras g12c inhibitors and methods of using the same 2018-05-04
The molarity calculator equation

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

The dilution calculator equation

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

This equation is commonly abbreviated as: C1V1 = C2V2

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