| CAS Number | 55115-11-2 |
| Catalog Number | AG01DK37(AGN-PC-0NJJIT) |
| Chemical Name | Methyl 3-methyl-1-phenyl-1H-pyrazole-5-carboxylate |
| IUPAC Name | methyl 5-methyl-2-phenylpyrazole-3-carboxylate |
| InChI | InChI=1S/C12H12N2O2/c1-9-8-11(12(15)16-2)14(13-9)10-6-4-3-5-7-10/h3-8H,1-2H3 |
| InChI Key | XQKCOSKXSLTXPE-UHFFFAOYSA-N |
| MDL Number | MFCD31652818 |
| Molecular Formula | C12H12N2O2 |
| Molecular Weight | 216.2359 |
| SMILES | COC(=O)c1cc(C)nn1-c1ccccc1 |
| Synonyms | Methyl 3-methyl-1-phenyl-1H-pyrazole-5-carboxylate,
55115-11-2,
CTK1F7486,
DTXSID30503791,
CS-0062106,
1H-Pyrazole-5-carboxylic acid, 3-methyl-1-phenyl-, methyl ester,
methyl 5-methyl-2-phenylpyrazole-3-carboxylate,
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| Complexity | 251 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 216.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 216.24g/mol |
| Monoisotopic Mass | 216.09g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
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Certificate of Analysis
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