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