| CAS Number | 637022-66-3 |
| Catalog Number | AG01DTNE(AGN-PC-0OECKA) |
| Chemical Name | 4-chloro-3-ethyl-5-(trifluoromethyl)-1H-pyrazole |
| IUPAC Name | 4-chloro-5-ethyl-3-(trifluoromethyl)-1H-pyrazole |
| InChI | InChI=1S/C6H6ClF3N2/c1-2-3-4(7)5(12-11-3)6(8,9)10/h2H2,1H3,(H,11,12) |
| InChI Key | XPHOQLFXRQWBOK-UHFFFAOYSA-N |
| MDL Number | MFCD31801675 |
| Molecular Formula | C6H6ClF3N2 |
| Molecular Weight | 198.5734 |
| SMILES | CCc1n[nH]c(c1Cl)C(F)(F)F |
| Synonyms | 4-Chloro-3-ethyl-5-(trifluoromethyl)-1H-Pyrazole,
637022-66-3,
SCHEMBL2873510,
SCHEMBL13683176,
XPHOQLFXRQWBOK-UHFFFAOYSA-N,
4-Chloro-5-ethyl-3-trifluoromethyl-1-H-pyrazol,
4-chloro-5-Ethyl-3-trifluoromethyl-1H-pyrazole,
1H-Pyrazole, 4-chloro-3-ethyl-5-(trifluoromethyl)-,
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| Complexity | 161 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 198.017g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 198.573g/mol |
| Monoisotopic Mass | 198.017g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 28.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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Certificate of Analysis
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