| CAS Number | 1684433-60-0 |
| Catalog Number | AG00HZ8F |
| Chemical Name | 1-Boc-3-trifluoromethylpyrazole-5-boronic acid |
| IUPAC Name | [2-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrazol-3-yl]boronic acid |
| InChI | InChI=1S/C9H12BF3N2O4/c1-8(2,3)19-7(16)15-6(10(17)18)4-5(14-15)9(11,12)13/h4,17-18H,1-3H3 |
| InChI Key | BOZJABNIBRHQGY-UHFFFAOYSA-N |
| MDL Number | MFCD17214177 |
| Molecular Formula | C9H12BF3N2O4 |
| Molecular Weight | 280.0088 |
| SMILES | C(C)(C)(C)OC(=O)N1N=C(C=C1B(O)O)C(F)(F)F |
| Synonyms | 1-BOC-3-TRIFLUOROMETHYLPYRAZOLE-5-BORONIC ACID,
1684433-60-0,
(1-(tert-Butoxycarbonyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)boronic acid,
AKOS026670577,
ZINC200975777,
C-2540,
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| Complexity | 345 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 280.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 280.01g/mol |
| Monoisotopic Mass | 280.084g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 84.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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