| CAS Number | 1340341-61-8 |
| Catalog Number | AG01A33L(AGN-PC-0WO536) |
| Chemical Name | 2-(1-ethyl-1H-pyrazol-4-yl)-2-oxoacetic acid |
| IUPAC Name | 2-(1-ethylpyrazol-4-yl)-2-oxoacetic acid |
| InChI | InChI=1S/C7H8N2O3/c1-2-9-4-5(3-8-9)6(10)7(11)12/h3-4H,2H2,1H3,(H,11,12) |
| InChI Key | IYANGQODFXKPHY-UHFFFAOYSA-N |
| MDL Number | MFCD18889910 |
| Molecular Formula | C7H8N2O3 |
| Molecular Weight | 168.15 |
| SMILES | CCN1N=CC(C(C(O)=O)=O)=C1 |
| Synonyms | 2-(1-ethyl-1H-pyrazol-4-yl)-2-oxoacetic acid,
1340341-61-8,
SCHEMBL3016241,
ZINC82615698,
AKOS013125026,
MCULE-1851018253,
NE19333,
Z1814381615,
|
| Complexity | 205 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 168.053g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 168.152g/mol |
| Monoisotopic Mass | 168.053g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 72.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number