| Canonical Smiles | C1=NC(=NC2=C(NN=C21)I)Cl |
|---|---|
| IUPAC Name | 5-chloro-3-iodo-2H-pyrazolo[4,3-d]pyrimidine |
| InChIKey | SUWWANYXJYREEJ-UHFFFAOYSA-N |
| INCHI | 1S/C5H2ClIN4/c6-5-8-1-2-3(9-5)4(7)11-10-2/h1H,(H,10,11) |
| Molecular Weight | 280.45 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrazolopyrimidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazolopyrimidines |
| Alternative Parents | 2-halopyrimidines Aryl iodides Aryl chlorides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyrazolopyrimidine - 2-halopyrimidine - Halopyrimidine - Pyrimidine - Aryl iodide - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organoiodide - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazolopyrimidines. These are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position. |
| External Descriptors | Not available |
| Molecular Weight | 280.450 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 279.901 Da |
| Monoisotopic Mass | 279.901 Da |
| Topological Polar Surface Area | 54.500 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 157.000 |
| 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 |
