| CAS Number | 1238672-29-1 |
| Catalog Number | AG01AHEW(AGN-PC-0WO2XN) |
| Chemical Name | 1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C8H11ClN2O2/c1-5-7(8(12)13)6(2)11(10-5)4-3-9/h3-4H2,1-2H3,(H,12,13) |
| InChI Key | RXGFXRKWRWNSIX-UHFFFAOYSA-N |
| MDL Number | MFCD18785464 |
| Molecular Formula | C8H11ClN2O2 |
| Molecular Weight | 202.6381 |
| SMILES | CC1C(C(O)=O)=C(C)N(CCCl)N=1 |
| Synonyms | 1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid,
1238672-29-1,
ZINC62152050,
AKOS026727044,
MCULE-7277419787,
NE28215,
EN300-74472,
Z1270387239,
|
| Complexity | 201 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 202.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 202.638g/mol |
| Monoisotopic Mass | 202.051g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number