| CAS Number | 709654-29-5 |
| Catalog Number | AG00626K(AGN-PC-0NBY3Q) |
| Chemical Name | Ethyl 1-(3-chlorophenyl)-3-methyl-1H-pyrazole-5-carboxylate |
| IUPAC Name | ethyl 2-(3-chlorophenyl)-5-methylpyrazole-3-carboxylate |
| InChI | InChI=1S/C13H13ClN2O2/c1-3-18-13(17)12-7-9(2)15-16(12)11-6-4-5-10(14)8-11/h4-8H,3H2,1-2H3 |
| InChI Key | LHVLVYGKPASASS-UHFFFAOYSA-N |
| MDL Number | MFCD23115276 |
| Molecular Formula | C13H13ClN2O2 |
| Molecular Weight | 264.7075 |
| SMILES | CCOC(=O)c1cc(nn1c1cccc(c1)Cl)C |
| Synonyms | 709654-29-5,
Ethyl 1-(3-chlorophenyl)-3-methyl-1H-pyrazole-5-carboxylate,
1H-Pyrazole-5-carboxylic acid, 1-(3-chlorophenyl)-3-methyl-, ethyl ester,
CTK2H4212,
DTXSID80446548,
ZINC34543963,
AKOS026673778,
CID10869169,
Ethyl 2-(3-chlorophenyl)-5-methyl-pyrazole-3-carboxylate,
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| Complexity | 301 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.067g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 264.709g/mol |
| Monoisotopic Mass | 264.067g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
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Certificate of Analysis
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