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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Sonrisas canónicas | CCOC(=O)C1=C(NC(=O)NC1C2=CN(N=C2C3=CC=CS3)C4=CC=CC=C4)C |
|---|---|
| IUPAC Name | ethyl 6-methyl-2-oxo-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate |
| InChIKey | CVDYFIAXWFUOFN-UHFFFAOYSA-N |
| INCHI | 1S/C21H20N4O3S/c1-3-28-20(26)17-13(2)22-21(27)23-19(17)15-12-25(14-8-5-4-6-9-14)24-18(15)16-10-7-11-29-16/h4-12,19H,3H2,1-2H3,(H2,22,23,27) |
| Peso molecular | 408.500 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | Hydropyrimidine carboxylic acids and derivatives Pyrimidones Benzene and substituted derivatives Vinylogous amides Thiophenes Heteroaromatic compounds Enoate esters Ureas Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Hydropyrimidine carboxylic acid derivative - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - 1,2,3,4-tetrahydropyrimidine - Pyrimidine - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Thiophene - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organic oxide - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
| External Descriptors | Not available |
| Peso molecular | 408.500 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 408.126 Da |
| Monoisotopic Mass | 408.126 Da |
| Topological Polar Surface Area | 113.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 664.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
