| CAS Number | 1152574-17-8 |
| Catalog Number | AG019XIS |
| Chemical Name | 4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)benzonitrile |
| IUPAC Name | 4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)benzonitrile |
| InChI | InChI=1S/C13H10F3N3/c1-8-5-9(2)19(18-8)11-4-3-10(7-17)12(6-11)13(14,15)16/h3-6H,1-2H3 |
| InChI Key | DTBSPBRLAFAIOA-UHFFFAOYSA-N |
| MDL Number | MFCD12557247 |
| Molecular Formula | C13H10F3N3 |
| Molecular Weight | 265.2338 |
| SMILES | CC1=NN(C2=CC(C(F)(F)F)=C(C#N)C=C2)C(C)=C1 |
| Synonyms | 4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)benzonitrile,
1152574-17-8,
EN300-55135,
AC1Q2IFU,
CTK7C8177,
ZINC36805597,
AKOS009305122,
MCULE-6500634401,
NE15524,
Z1245633393,
|
| Complexity | 373 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 265.083g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 265.239g/mol |
| Monoisotopic Mass | 265.083g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 41.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
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Certificate of Analysis
Lot Number