| CAS Number | 1414962-92-7 |
| Catalog Number | AG001GHR(AGN-PC-0WAIY5) |
| Chemical Name | 1H-Pyrazole-5-carboxaldehyde, 1-methyl-3-(trifluoromethyl)- |
| IUPAC Name | 2-methyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde |
| InChI | InChI=1S/C6H5F3N2O/c1-11-4(3-12)2-5(10-11)6(7,8)9/h2-3H,1H3 |
| InChI Key | CADUHCIARDLTEA-UHFFFAOYSA-N |
| MDL Number | MFCD22398340 |
| Molecular Formula | C6H5F3N2O |
| Molecular Weight | 178.1119 |
| SMILES | O=CC1=CC(C(F)(F)F)=NN1C |
| Synonyms | 1414962-92-7,
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbaldehyde,
2-methyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde,
SCHEMBL2523217,
CADUHCIARDLTEA-UHFFFAOYSA-N,
MFCD22398340,
ZINC75844308,
AKOS022185895,
MCULE-9593035345,
AJ-121995,
1H-Pyrazole-5-carboxaldehyde, 1-methyl-3-(trifluoromethyl)-,
ACN-046679,
2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carbaldehyde,
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| 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 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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