| CAS Number | 1047630-55-6 |
| Catalog Number | AG019F2Q |
| Chemical Name | 5-Chloro-4-(1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxylic acid |
| IUPAC Name | 5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxylic acid |
| InChI | InChI=1S/C9H7ClN2O2S/c1-12-6(2-3-11-12)5-4-7(9(13)14)15-8(5)10/h2-4H,1H3,(H,13,14) |
| InChI Key | KBOSDMHARWSTCV-UHFFFAOYSA-N |
| MDL Number | MFCD30489217 |
| Molecular Formula | C9H7ClN2O2S |
| Molecular Weight | 242.6821 |
| SMILES | Cn1nccc1-c1cc(sc1Cl)C(O)=O |
| Synonyms | 5-chloro-4-(1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxylic acid,
1047630-55-6,
SCHEMBL1529584,
KBOSDMHARWSTCV-UHFFFAOYSA-N,
MFCD30489217,
AKOS030527707,
CS-0062166,
5-chloro-4-(1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxylic Acid,
C3136,
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| Complexity | 267 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 241.992g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 242.677g/mol |
| Monoisotopic Mass | 241.992g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 83.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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