| CAS Number | 2007920-58-1 |
| Catalog Number | AG01EFMP |
| Chemical Name | 2-[3-(ethoxycarbonyl)-4-methyl-1H-pyrazol-1-yl]benzoic acid |
| IUPAC Name | 2-(3-ethoxycarbonyl-4-methylpyrazol-1-yl)benzoic acid |
| InChI | InChI=1S/C14H14N2O4/c1-3-20-14(19)12-9(2)8-16(15-12)11-7-5-4-6-10(11)13(17)18/h4-8H,3H2,1-2H3,(H,17,18) |
| InChI Key | GPLFVJYYQNEZOK-UHFFFAOYSA-N |
| MDL Number | MFCD30471947 |
| Molecular Formula | C14H14N2O4 |
| Molecular Weight | 274.2720 |
| SMILES | CCOC(=O)c1nn(cc1C)-c1ccccc1C(O)=O |
| Synonyms | 2-(3-(Ethoxycarbonyl)-4-methyl-1H-pyrazol-1-yl)benzoic acid,
2007920-58-1,
MFCD30471947,
AKOS030628231,
ZINC498050498,
CS-0039536,
1H-Pyrazole-3-carboxylic acid, 1-(2-carboxyphenyl)-4-methyl-, 3-ethyl ester,
N/A,
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| Complexity | 374 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 274.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.276g/mol |
| Monoisotopic Mass | 274.095g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 81.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
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