1-Methyl-3-trifluoromethyl-1H-pyrazole-4-boronic acid pinacol ester

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Product Information

Molecular Formula:
C11H16BF3N2O2
Molecular Weight:
276.06
Description
Useful boronic acid pinacol ester for synthesis of various bioactive small molecules. This product was previously listed as BML00234.
Synonyms
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
IUPAC Name
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2C(F)(F)F)C
InChI
InChI=1S/C11H16BF3N2O2/c1-9(2)10(3,4)19-12(18-9)7-6-17(5)16-8(7)11(13,14)15/h6H,1-5H3
InChI Key
MUZZCKPFJNQCIH-UHFFFAOYSA-N
Melting Point
99-100 °C
Flash Point
Not applicable
Purity
≥97%

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
1
Exact Mass
276.1256924 g/mol
Monoisotopic Mass
276.1256924 g/mol
Topological Polar Surface Area
36.3Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
346
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-2021219578-A1 Antibacterial 8-phenylamino-3-(pyrazol-4-yl)imidazo[1,2-a]pyrazine derivatives 2020-04-29
US-2020290998-A1 Novel imidazole-pyrazole derivatives 2019-03-08
CN-113613722-A Novel imidazole-pyrazole derivatives 2019-03-08
US-2020172534-A1 Compounds and compositions for treating conditions associated with sting activity 2018-07-03
TW-202014408-A Compounds and compositions for treating disorders related to STING activity 2018-07-03
JP-2021529833-A Compounds and compositions for treating conditions associated with STING activity 2018-07-03
CN-111194316-A Pesticidal and parasiticidal pyrazole-isoxazoline compounds 2017-08-14
US-2020178531-A1 Pesticidal and parasiticidal pyrazole-isoxazoline compounds 2017-08-14
BR-112020003217-A2 pyrazolisoxazoline pesticide and parasiticide compounds 2017-08-14
EP-3423445-B1 Novel compounds and pharmaceutical compositions thereof for the treatment of fibrosis 2016-03-04
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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