| CAS Number | 1240278-21-0 |
| Catalog Number | AG000LF0(AGN-PC-0WB0QB) |
| Chemical Name | Ethyl 4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate |
| IUPAC Name | ethyl 4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate |
| InChI | InChI=1S/C7H6BrF3N2O2/c1-2-15-6(14)4-3(8)5(13-12-4)7(9,10)11/h2H2,1H3,(H,12,13) |
| InChI Key | OVIHBAGNAYIHMQ-UHFFFAOYSA-N |
| MDL Number | MFCD13193102 |
| Molecular Formula | C7H6BrF3N2O2 |
| Molecular Weight | 287.0339 |
| SMILES | [Br]C=1(C(=NNC=1C(F)(F)F)C(=O)OCC) |
| Synonyms | ethyl 4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate,
1240278-21-0,
MFCD13193102,
4-Bromo-5-trifluoromethyl-1H-pyrazole-3-carboxylic acid ethyl ester,
C7H6BrF3N2O2,
SCHEMBL14487734,
CTK6F7433,
OVIHBAGNAYIHMQ-UHFFFAOYSA-N,
ZX-RL000060,
2966AD,
ZINC40564684,
AKOS005073255,
LD-0212,
MCULE-5312445530,
RP15676,
KS-00001Q92,
ethylbromotrifluoromethylpyrazolecarboxylate,
PC200199,
TR-065680,
CS-0080468,
ethyl 4-bromo-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate,
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| Complexity | 249 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 285.956g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 287.036g/mol |
| Monoisotopic Mass | 285.956g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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