| CAS Number | 1152978-14-7 |
| Catalog Number | AG01DTRL(AGN-PC-06KDE5) |
| Chemical Name | 5-chloro-1-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde |
| IUPAC Name | 5-chloro-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde |
| InChI | InChI=1S/C12H8ClF3N2O/c1-7-2-4-8(5-3-7)18-11(13)9(6-19)10(17-18)12(14,15)16/h2-6H,1H3 |
| InChI Key | UCCFZQBFTASNPM-UHFFFAOYSA-N |
| MDL Number | MFCD12558428 |
| Molecular Formula | C12H8ClF3N2O |
| Molecular Weight | 288.6529 |
| SMILES | Cc1ccc(cc1)-n1nc(c(C=O)c1Cl)C(F)(F)F |
| Synonyms | 1152978-14-7,
5-Chloro-3-(trifluoromethyl)-1-p-tolyl-1H-pyrazole-4-carbaldehyde,
SCHEMBL15333007,
AKOS009318274,
5-chloro-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde,
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| Complexity | 331 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 288.028g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 288.654g/mol |
| Monoisotopic Mass | 288.028g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 34.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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Certificate of Analysis
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