| CAS Number | 1197815-66-9 |
| Catalog Number | AG01ACZE(AGN-PC-0WNNKA) |
| Chemical Name | 1-(1-tert-butyl-4-hydroxy-1H-pyrazol-3-yl)ethanone |
| IUPAC Name | 1-(1-tert-butyl-4-hydroxypyrazol-3-yl)ethanone |
| InChI | InChI=1S/C9H14N2O2/c1-6(12)8-7(13)5-11(10-8)9(2,3)4/h5,13H,1-4H3 |
| InChI Key | PRYVLCUXMUSTBM-UHFFFAOYSA-N |
| MDL Number | MFCD17926206 |
| Molecular Formula | C9H14N2O2 |
| Molecular Weight | 182.2197 |
| SMILES | CC(C1C(O)=CN(C(C)(C)C)N=1)=O |
| Synonyms | 1197815-66-9,
1-(1-tert-butyl-4-hydroxy-1H-pyrazol-3-yl)ethanone,
3-ACETYL-1-TERT-BUTYL-4-HYDROXY-1H-PYRAZOLE,
1-(1-tert-Butyl-4-hydroxy-1H-pyrazol-3-yl)ethan-1-one,
1-(1-(tert-butyl)-4-hydroxy-1H-pyrazol-3-yl)ethanone,
SCHEMBL920103,
DTXSID70694995,
PRYVLCUXMUSTBM-UHFFFAOYSA-N,
MFCD17926206,
QC-853,
ZINC66054553,
AKOS025404143,
AS-35483,
AB0073254,
1-(4-hydroxy-1-tert-butyl-1H-pyrazol-3-yl)ethanone,
|
| Complexity | 210 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 182.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 182.223g/mol |
| Monoisotopic Mass | 182.106g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number