| CAS Number | 1175825-50-9 |
| Catalog Number | AG01A4UR |
| Chemical Name | 1-(3,5-dimethylphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid |
| InChI | InChI=1S/C13H14N2O2/c1-8-4-9(2)6-11(5-8)15-10(3)7-12(14-15)13(16)17/h4-7H,1-3H3,(H,16,17) |
| InChI Key | JIPYFKORUPMWKV-UHFFFAOYSA-N |
| MDL Number | MFCD09901159 |
| Molecular Formula | C13H14N2O2 |
| Molecular Weight | 230.2625 |
| SMILES | CC1N(C2=CC(C)=CC(C)=C2)N=C(C(O)=O)C=1 |
| Synonyms | 1-(3,5-dimethylphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid,
1175825-50-9,
ZINC11802000,
AKOS006030754,
MCULE-9305606852,
NE21198,
Z1601554668,
|
| Complexity | 285 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 230.267g/mol |
| Monoisotopic Mass | 230.106g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number