| CAS Number | 158668-22-5 |
| Catalog Number | AG01A3R9(AGN-PC-0WO2LW) |
| Chemical Name | 4-chloro-3-ethyl-1H-pyrazole-5-carboxylic acid |
| IUPAC Name | 4-chloro-5-ethyl-1H-pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C6H7ClN2O2/c1-2-3-4(7)5(6(10)11)9-8-3/h2H2,1H3,(H,8,9)(H,10,11) |
| InChI Key | MXDRWALJNSNSOQ-UHFFFAOYSA-N |
| MDL Number | MFCD17193928 |
| Molecular Formula | C6H7ClN2O2 |
| Molecular Weight | 174.5850 |
| SMILES | CCC1C(Cl)=C(C(O)=O)NN=1 |
| Synonyms | 4-chloro-3-ethyl-1H-pyrazole-5-carboxylic acid,
158668-22-5,
4-chloro-5-ethyl-1H-pyrazole-3-carboxylic acid,
SCHEMBL9617959,
ZINC44242577,
AKOS011067938,
AKOS022476811,
MCULE-7862153677,
NE48720,
Z1696822376,
4-Chloro-5-ethyl-1H-pyrazole-3-carboxylicacid,
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| Complexity | 165 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 174.02g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 174.584g/mol |
| Monoisotopic Mass | 174.02g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
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