Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™,≥99% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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.
| ALogP | 2.7 |
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| Canonical Smiles | CC(C)N1C=C(C(=N1)C2=C(C(=CC(=C2)Cl)NS(=O)(=O)C)F)C3=NC(=NC=C3)NCC(C)NC(=O)OC |
|---|---|
| IUPAC Name | methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate |
| InChIKey | CMJCXYNUCSMDBY-ZDUSSCGKSA-N |
| INCHI | 1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1 |
| Isomeric SMILES | C[C@@H](CNC1=NC=CC(=N1)C2=CN(N=C2C3=C(C(=CC(=C3)Cl)NS(=O)(=O)C)F)C(C)C)NC(=O)OC |
| Molecular Weight | 540.01 |
| Reaxy-Rn | 30616164 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30616164&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 | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | Sulfanilides Aminopyrimidines and derivatives Chlorobenzenes Fluorobenzenes Organosulfonamides Aryl chlorides Aryl fluorides Organic sulfonamides Heteroaromatic compounds Aminosulfonyl compounds Methylcarbamates Azacyclic compounds Organochlorides Organofluorides Carbonyl compounds Hydrocarbon derivatives Organic oxides Amines |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Sulfanilide - Aminopyrimidine - Chlorobenzene - Fluorobenzene - Halobenzene - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Pyrimidine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Aminosulfonyl compound - Carbamic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Methylcarbamate - Azacycle - Organic oxygen compound - Organochloride - Organohalogen compound - Organofluoride - Amine - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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 |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
| Certificate of Analysis | Dec 16, 2025 | L353945 | |
| Certificate of Analysis | Dec 16, 2025 | L353945 | |
| Certificate of Analysis | Dec 16, 2025 | L353945 | |
| Certificate of Analysis | Dec 16, 2025 | L353945 | |
| Certificate of Analysis | Dec 16, 2025 | L353945 |
| Sensitivity | Moisture sensitive |
|---|---|
| Molecular Weight | 540.000 g/mol |
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 10 |
| Exact Mass | 539.152 Da |
| Monoisotopic Mass | 539.152 Da |
| Topological Polar Surface Area | 149.000 Ų |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 836.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →