| CAS Number | 1257842-67-3 |
| Catalog Number | AG000OPM(AGN-PC-0WB0QE) |
| Chemical Name | 4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C5H2BrF3N2O2/c6-1-2(4(12)13)10-11-3(1)5(7,8)9/h(H,10,11)(H,12,13) |
| InChI Key | CXCYQTXIWGFXEE-UHFFFAOYSA-N |
| MDL Number | MFCD13193089 |
| Molecular Formula | C5H2BrF3N2O2 |
| Molecular Weight | 258.9808 |
| SMILES | OC(C1C(Br)=C(C(F)(F)F)NN=1)=O |
| Synonyms | 4-bromo-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid,
1257842-67-3,
CTK7J0820,
ZX-RL000074,
MFCD13193089,
SBB102095,
ZINC40566704,
AKOS005073268,
FCH1381847,
LD-0231,
MCULE-4799704555,
RP14653,
bromotrifluoromethylpyrazolecarboxylicacid,
KS-00001Q93,
PC200232,
AJ-103679,
TR-065666,
CS-0080470,
4-bromo-5-(trifluoromethyl)pyrazole-3-carboxylic acid,
1H-Pyrazole-3-carboxylic acid, 4-bromo-5-(trifluoromethyl)-,
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| Complexity | 222 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.925g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.982g/mol |
| Monoisotopic Mass | 257.925g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
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