| Canonical Smiles | C1=NNC(=C1[N+](=O)[O-])OCC(F)F |
|---|---|
| IUPAC Name | 5-(2,2-difluoroethoxy)-4-nitro-1H-pyrazole |
| InChIKey | IVZGNFMNYGCHAS-UHFFFAOYSA-N |
| INCHI | 1S/C5H5F2N3O3/c6-4(7)2-13-5-3(10(11)12)1-8-9-5/h1,4H,2H2,(H,8,9) |
| Molecular Weight | 193.110 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic 1,3-dipolar compounds |
| Class | Allyl-type 1,3-dipolar organic compounds |
| Subclass | Organic nitro compounds |
| Intermediate Tree Nodes | C-nitro compounds |
| Direct Parent | Nitroaromatic compounds |
| Alternative Parents | Alkyl aryl ethers Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitroaromatic compound - Alkyl aryl ether - Azole - Pyrazole - Heteroaromatic compound - Ether - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic zwitterion - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. |
| External Descriptors | Not available |
| Molecular Weight | 193.110 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 193.03 Da |
| Monoisotopic Mass | 193.03 Da |
| Topological Polar Surface Area | 83.700 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 186.000 |
| 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 |
