≥96% 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.
Shipped at room temperature. Store at -20°C.
| Canonical Smiles | C1=CC=C(C=C1)C2=CSC(=N2)N3C(=O)C(=C(N3)C4=CC=CC=C4)N=NC5=CC(=C(C=C5)Cl)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one |
| InChIKey | HTEQQWJUYYUNQG-UHFFFAOYSA-N |
| INCHI | 1S/C24H15ClN6O3S/c25-18-12-11-17(13-20(18)31(33)34)27-28-22-21(16-9-5-2-6-10-16)29-30(23(22)32)24-26-19(14-35-24)15-7-3-1-4-8-15/h1-14,29H |
| Isomeric SMILES | C1=CC=C(C=C1)C2=CSC(=N2)N3C(=O)C(=C(N3)C4=CC=CC=C4)N=NC5=CC(=C(C=C5)Cl)[N+](=O)[O-] |
| Molecular Weight | 502.93 |
| Reaxy-Rn | 41111287 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41111287&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 | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid amides |
| Alternative Parents | Nitrobenzenes Nitroaromatic compounds Chlorobenzenes Vinylogous amides Thiazoles Pyrazolines Pyrazoles Heteroaromatic compounds Lactams Azo compounds Vinyl chlorides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Chloroalkenes Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic zwitterions Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid amide - Nitrobenzene - Nitroaromatic compound - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Thiazole - Pyrazoline - Pyrazole - Azole - Organic nitro compound - C-nitro compound - Lactam - Azo compound - Azacycle - Chloroalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Vinyl halide - Vinyl chloride - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organic hyponitrite - Organohalogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
| External Descriptors | Not available |
| Solubility | Soluble in DMSO to 20 mM |
|---|---|
| Molecular Weight | 502.900 g/mol |
| XLogP3 | 6.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Exact Mass | 502.061 Da |
| Monoisotopic Mass | 502.061 Da |
| Topological Polar Surface Area | 144.000 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 855.000 |
| 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 |
