| CAS Number | 1449117-75-2 |
| Catalog Number | AG001KCJ(AGN-PC-0HW7NV) |
| Chemical Name | 1-Piperidinecarboxylic acid, 4-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]-, 1,1-dimethylethyl ester |
| IUPAC Name | tert-butyl 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate |
| InChI | InChI=1S/C14H19BrF3N3O2/c1-13(2,3)23-12(22)20-6-4-9(5-7-20)21-8-10(15)11(19-21)14(16,17)18/h8-9H,4-7H2,1-3H3 |
| InChI Key | SMMIWYRZILPSNV-UHFFFAOYSA-N |
| MDL Number | MFCD23704690 |
| Molecular Formula | C14H19BrF3N3O2 |
| Molecular Weight | 398.2188 |
| SMILES | O=C(N1CCC(N2N=C(C(F)(F)F)C(Br)=C2)CC1)OC(C)(C)C |
| Synonyms | 1449117-75-2,
tert-Butyl 4-(4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate,
tert-butyl 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate,
SCHEMBL12563456,
MFCD23704690,
ZINC95829814,
AKOS024463053,
AK161395,
PC400574,
AJ-133969,
AX8294339,
CS-0036140,
FT-0730313,
tert-butyl 4-(4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate, 95% - 1G 1g,
|
| Complexity | 434 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 397.061g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 398.224g/mol |
| Monoisotopic Mass | 397.061g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 47.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number