for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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.
| Canonical Smiles | CCOC(=O)C1=C(NC(=S)NC1C2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C |
|---|---|
| IUPAC Name | ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate |
| InChIKey | MYKXVWQBRKFARL-UHFFFAOYSA-N |
| INCHI | 1S/C23H21ClN4O2S/c1-3-30-22(29)19-14(2)25-23(31)26-21(19)18-13-28(17-7-5-4-6-8-17)27-20(18)15-9-11-16(24)12-10-15/h4-13,21H,3H2,1-2H3,(H2,25,26,31) |
| Molecular Weight | 453.000 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | Hydropyrimidine carboxylic acids and derivatives 2-Thiopyrimidines Chlorobenzenes Pyrimidinethiones Aryl chlorides Vinylogous amides Heteroaromatic compounds Enoate esters Thioureas Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Hydropyrimidine carboxylic acid derivative - 2-thiopyrimidine - Thiopyrimidine - Chlorobenzene - Halobenzene - Pyrimidinethione - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydropyrimidine - 1,2,3,4-tetrahydropyrimidine - Benzenoid - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Thiourea - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organonitrogen compound - Carbonyl group - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | 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 |
| Molecular Weight | 453.000 g/mol |
|---|---|
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 452.107 Da |
| Monoisotopic Mass | 452.107 Da |
| Topological Polar Surface Area | 100.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 704.000 |
| 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 |
![ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate , CAS No.309267-51-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)