| CAS Number | 385831-39-0 |
| Catalog Number | AG00CLSQ(AGN-PC-0IQ5LW) |
| Chemical Name | Ethyl 1-(4-bromophenyl)-3-methyl-1H-pyrazole-5-carboxylate |
| IUPAC Name | ethyl 2-(4-bromophenyl)-5-methylpyrazole-3-carboxylate |
| InChI | InChI=1S/C13H13BrN2O2/c1-3-18-13(17)12-8-9(2)15-16(12)11-6-4-10(14)5-7-11/h4-8H,3H2,1-2H3 |
| InChI Key | HOABFDHEOPEUSD-UHFFFAOYSA-N |
| MDL Number | MFCD06408987 |
| Molecular Formula | C13H13BrN2O2 |
| Molecular Weight | 309.1585 |
| SMILES | CCOC(=O)c1cc(nn1c1ccc(cc1)Br)C |
| Synonyms | Ethyl 1-(4-bromophenyl)-3-methyl-1H-pyrazole-5-carboxylate,
385831-39-0,
SCHEMBL7373266,
ZINC97756631,
AKOS026673682,
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| Complexity | 293 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 308.016g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 309.163g/mol |
| Monoisotopic Mass | 308.016g/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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