Determine the necessary mass, volume, or concentration for preparing a solution.
≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Desiccated Ships Normal 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.
| Canonical Smiles | CCC1CN2C3=C(N1CC4CC4)C=C(N=C3C(=N2)C5=C(C=C(C=C5)Cl)Cl)C.Cl |
|---|---|
| IUPAC Name | (10S)-9-(cyclopropylmethyl)-3-(2,4-dichlorophenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;hydrochloride |
| InChIKey | LNYUWBPFYXPUIO-RSAXXLAASA-N |
| INCHI | 1S/C21H22Cl2N4.ClH/c1-3-15-11-27-21-18(26(15)10-13-4-5-13)8-12(2)24-20(21)19(25-27)16-7-6-14(22)9-17(16)23;/h6-9,13,15H,3-5,10-11H2,1-2H3;1H/t15-;/m0./s1 |
| Isomeric SMILES | CC[C@H]1CN2C3=C(N1CC4CC4)C=C(N=C3C(=N2)C5=C(C=C(C=C5)Cl)Cl)C.Cl |
| PubChem CID | 71433630 |
| Molecular Weight | 437.79 |
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 | Pyrazolopyridines Dichlorobenzenes Dialkylarylamines Methylpyridines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides Hydrochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylpyrazole - Pyrazolopyridine - 1,3-dichlorobenzene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Chlorobenzene - Halobenzene - Methylpyridine - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Benzenoid - Pyridine - Heteroaromatic compound - Tertiary amine - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic 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 |
| Solubility | Solvent:water, Max Conc. mg/mL: 43.78, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 43.78, Max Conc. mM: 100 |
|---|---|
| Molecular Weight | 437.800 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 436.099 Da |
| Monoisotopic Mass | 436.099 Da |
| Topological Polar Surface Area | 34.000 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 544.000 |
| 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 | 2 |