| CAS Number | 1780459-24-6 |
| Catalog Number | AG01B63U |
| Chemical Name | 1-Methyl-4-(trifluoromethyl)-1H-pyrazole-5-carbaldehyde |
| IUPAC Name | 2-methyl-4-(trifluoromethyl)pyrazole-3-carbaldehyde |
| InChI | InChI=1S/C6H5F3N2O/c1-11-5(3-12)4(2-10-11)6(7,8)9/h2-3H,1H3 |
| InChI Key | ATRPJWRNBBALOG-UHFFFAOYSA-N |
| MDL Number | MFCD19224615 |
| Molecular Formula | C6H5F3N2O |
| Molecular Weight | 178.1119 |
| SMILES | CN1C(C=O)=C(C(F)(F)F)C=N1 |
| Synonyms | 1-methyl-4-(trifluoromethyl)-1H-pyrazole-5-carbaldehyde,
1780459-24-6,
ZINC221276076,
|
| Complexity | 182 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.114g/mol |
| Monoisotopic Mass | 178.035g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 34.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
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