| CAS Number | 1047630-61-4 |
| Catalog Number | AG008TL6(AGN-PC-0WQVJQ) |
| Chemical Name | 2-Thiophenecarboxylic acid, 5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)- |
| IUPAC Name | 5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxylic acid |
| InChI | InChI=1S/C9H6Cl2N2O2S/c1-13-7(5(10)3-12-13)4-2-6(9(14)15)16-8(4)11/h2-3H,1H3,(H,14,15) |
| InChI Key | KSDVSQFPKDKYHR-UHFFFAOYSA-N |
| MDL Number | MFCD28385904 |
| Molecular Formula | C9H6Cl2N2O2S |
| Molecular Weight | 277.1271 |
| SMILES | CN1N=CC(Cl)=C1C1=C(Cl)SC(=C1)C(O)=O |
| Synonyms | 1047630-61-4,
5-Chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxylic acid,
2-Thiophenecarboxylic acid, 5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-,
SCHEMBL1529738,
KSDVSQFPKDKYHR-UHFFFAOYSA-N,
CS-M2944,
5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxylic Acid,
AKOS027336104,
ZINC116445943,
CS-14850,
5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxylic acid,
C3137,
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| Complexity | 295 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 275.953g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 277.119g/mol |
| Monoisotopic Mass | 275.953g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 83.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
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