| CAS Number | 1284219-94-8 |
| Catalog Number | AG01AFQH(AGN-PC-0WBCRZ) |
| Chemical Name | 4-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbaldehyde |
| IUPAC Name | 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbaldehyde |
| InChI | InChI=1S/C6H5F3N2O/c1-3-4(2-12)10-11-5(3)6(7,8)9/h2H,1H3,(H,10,11) |
| InChI Key | XCMQUYJMNQEMMK-UHFFFAOYSA-N |
| MDL Number | MFCD12548026 |
| Molecular Formula | C6H5F3N2O |
| Molecular Weight | 178.1119 |
| SMILES | CC1C(C(F)(F)F)=NNC=1C=O |
| Synonyms | 4-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbaldehyde,
1284219-94-8,
4-methyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde,
SCHEMBL20471512,
XCMQUYJMNQEMMK-UHFFFAOYSA-N,
SBB027084,
STL414693,
ZINC36644421,
AKOS005169005,
MCULE-3404666781,
ST45136245,
4-Methyl -5-(trifluoromethyl)-2H-pyrazole-3-carbaldehyde,
|
| 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 | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.114g/mol |
| Monoisotopic Mass | 178.035g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 45.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number