| Canonical Smiles | COC1=C(C=C(C=C1)C2=CC=NN2)F |
|---|---|
| IUPAC Name | 5-(3-fluoro-4-methoxyphenyl)-1H-pyrazole |
| InChIKey | ADNIOGXUTOPEOW-UHFFFAOYSA-N |
| INCHI | 1S/C10H9FN2O/c1-14-10-3-2-7(6-8(10)11)9-4-5-12-13-9/h2-6H,1H3,(H,12,13) |
| Molecular Weight | 192.19 |
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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 | Phenoxy compounds Methoxybenzenes Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - 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 |
| Molecular Weight | 192.190 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 192.07 Da |
| Monoisotopic Mass | 192.07 Da |
| Topological Polar Surface Area | 37.900 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 191.000 |
| 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 |
