≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated Ships Wet ice Check lot-specific COA for exact specifications.
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.
Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.
| Canonical Smiles | CC1=CC=C(C=C1)C2=NC3=C(C(=NN3C(=C2)C(F)(F)F)C(=O)O)Cl |
|---|---|
| IUPAC Name | 3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid |
| InChIKey | ZGYIZPUVZOKRHH-UHFFFAOYSA-N |
| INCHI | 1S/C15H9ClF3N3O2/c1-7-2-4-8(5-3-7)9-6-10(15(17,18)19)22-13(20-9)11(16)12(21-22)14(23)24/h2-6H,1H3,(H,23,24) |
| Isomeric SMILES | CC1=CC=C(C=C1)C2=NC3=C(C(=NN3C(=C2)C(F)(F)F)C(=O)O)Cl |
| Molecular Weight | 355.7 |
| Reaxy-Rn | 35822593 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35822593&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrimidines |
| Alternative Parents | Pyrazolo[1,5-a]pyrimidines Pyrazole carboxylic acids and derivatives Toluenes Aryl chlorides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Organochlorides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 4-phenylpyrimidine - 5-phenylpyrimidine - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Toluene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Vinylogous halide - Pyrazole - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Solubility | Soluble in DMSO to 25 mM |
|---|---|
| Molecular Weight | 355.700 g/mol |
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 2 |
| Exact Mass | 355.034 Da |
| Monoisotopic Mass | 355.034 Da |
| Topological Polar Surface Area | 67.500 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 485.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
