| CAS Number | 1536648-98-2 |
| Catalog Number | AG00ASIQ(AGN-PC-0WR3RE) |
| Chemical Name | Ethyl 1-(6-bromopyridin-2-yl)-5-methyl-1H-pyrazole-4-carboxylate |
| IUPAC Name | ethyl 1-(6-bromopyridin-2-yl)-5-methylpyrazole-4-carboxylate |
| InChI | InChI=1S/C12H12BrN3O2/c1-3-18-12(17)9-7-14-16(8(9)2)11-6-4-5-10(13)15-11/h4-7H,3H2,1-2H3 |
| InChI Key | CTNMIFRSQHYFQQ-UHFFFAOYSA-N |
| MDL Number | MFCD30475781 |
| Molecular Formula | C12H12BrN3O2 |
| Molecular Weight | 310.1466 |
| SMILES | BrC1=CC=CC(=N1)N1N=CC(=C1C)C(=O)OCC |
| Synonyms | 1536648-98-2,
Ethyl 1-(6-bromopyridin-2-yl)-5-methyl-1H-pyrazole-4-carboxylate,
SCHEMBL17395647,
KS-00000TO2,
ZINC75896428,
CS-W000614,
AK543424,
DS-19246,
1-(6-BROMO-PYRIDIN-2-YL)-3-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER,
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| Complexity | 303 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 309.011g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 310.151g/mol |
| Monoisotopic Mass | 309.011g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 57A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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