| CAS Number | 799835-39-5 |
| Catalog Number | AG00ID2X(AGN-PC-02JM8D) |
| Chemical Name | 1H-Pyrazole-4-carboxylic acid, 3-iodo-1-methyl-, ethyl ester |
| IUPAC Name | ethyl 3-iodo-1-methylpyrazole-4-carboxylate |
| InChI | InChI=1S/C7H9IN2O2/c1-3-12-7(11)5-4-10(2)9-6(5)8/h4H,3H2,1-2H3 |
| InChI Key | VKQPNWRQKHYCFP-UHFFFAOYSA-N |
| MDL Number | MFCD00297132 |
| Molecular Formula | C7H9IN2O2 |
| Molecular Weight | 280.0630 |
| SMILES | CCOC(=O)C1=CN(C)N=C1I |
| Synonyms | 799835-39-5,
ethyl 3-iodo-1-methyl-1H-pyrazole-4-carboxylate,
3-Iodo-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester,
SCHEMBL645580,
VKQPNWRQKHYCFP-UHFFFAOYSA-N,
MFCD00297132,
ZINC95740513,
AS-39440,
CS-0036500,
1H-Pyrazole-4-carboxylic acid, 3-iodo-1-methyl-, ethyl ester,
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| Complexity | 177 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 279.971g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 280.065g/mol |
| Monoisotopic Mass | 279.971g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
Lot Number