| CAS Number | 1508689-54-0 |
| Catalog Number | AG01DVG9 |
| Chemical Name | 1-(1-tert-butyl-1H-pyrazol-5-yl)ethan-1-one |
| IUPAC Name | 1-(2-tert-butylpyrazol-3-yl)ethanone |
| InChI | InChI=1S/C9H14N2O/c1-7(12)8-5-6-10-11(8)9(2,3)4/h5-6H,1-4H3 |
| InChI Key | BFIWLESJJCZTKT-UHFFFAOYSA-N |
| MDL Number | MFCD26679518 |
| Molecular Formula | C9H14N2O |
| Molecular Weight | 166.2203 |
| SMILES | CC(C1N(C(C)(C)C)N=CC=1)=O |
| Synonyms | 1-(1-tert-butyl-1H-pyrazol-5-yl)ethan-1-one,
1508689-54-0,
|
| Complexity | 184 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 166.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 166.224g/mol |
| Monoisotopic Mass | 166.111g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 34.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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