| CAS Number | 192701-98-7 |
| Catalog Number | AG01A5ZQ(AGN-PC-0O6AF5) |
| Chemical Name | methyl 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylate |
| IUPAC Name | methyl 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylate |
| InChI | InChI=1S/C13H14N2O2/c1-8-4-5-10(6-9(8)2)11-7-12(15-14-11)13(16)17-3/h4-7H,1-3H3,(H,14,15) |
| InChI Key | KKTZMJBNTHXASE-UHFFFAOYSA-N |
| MDL Number | MFCD13967203 |
| Molecular Formula | C13H14N2O2 |
| Molecular Weight | 230.2625 |
| SMILES | COC(C1NN=C(C2=CC(C)=C(C)C=C2)C=1)=O |
| Synonyms | methyl 3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylate,
192701-98-7,
SCHEMBL8369726,
MFCD30726031,
ZINC30769214,
AKOS000112469,
NE21662,
5-(3,4-Dimethyl-phenyl)-1H-pyrazole-3-carboxylic acid methyl ester,
|
| Complexity | 283 |
| 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 | 3 |
| Topological Polar Surface Area | 55A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number