| CAS Number | 1448684-52-3 |
| Catalog Number | AG00HX8F |
| Chemical Name | 1-(3-Bromophenyl)-3-methyl-1H-pyrazole-5-carboxylic acid |
| IUPAC Name | 2-(3-bromophenyl)-5-methylpyrazole-3-carboxylic acid |
| InChI | InChI=1S/C11H9BrN2O2/c1-7-5-10(11(15)16)14(13-7)9-4-2-3-8(12)6-9/h2-6H,1H3,(H,15,16) |
| InChI Key | VEQOPDHDCDATQX-UHFFFAOYSA-N |
| MDL Number | MFCD26611810 |
| Molecular Formula | C11H9BrN2O2 |
| Molecular Weight | 281.1054 |
| SMILES | Brc1cccc(c1)n1nc(cc1C(=O)O)C |
| Synonyms | 1-(3-Bromophenyl)-3-methyl-1H-pyrazole-5-carboxylic acid,
1448684-52-3,
SCHEMBL20028012,
ZINC76477380,
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| Complexity | 275 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 279.985g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 281.109g/mol |
| Monoisotopic Mass | 279.985g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^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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