SDF/Mol File of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine (C20H27FN4O2)
Identification of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine Chemical Compound
![2D chemical structure image of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine](http://static.molinstincts.com/compound_common/4-5-4-fluorophenyl-1-methyl-1H-pyrazol-3-yl-carbonyl-1-2-methoxyethyl-2D-structure-CT1060639308.png)
| Chemical Formula | C20H27FN4O2 |
|---|---|
| Molecular Weight | 374.452383 g/mol |
| IUPAC Name | 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine |
| SMILES String | COCCN1C(C)CN(CC1C)C(=O)c3cc(c2ccc(F)cc2)n(C)n3 |
| InChI | InChI=1S/C20H27FN4O2/c1-14-12-24(13-15(2)25(14)9-10-27-4)20(26)18-11-19(23(3)22-18)16-5-7-17(21)8-6-16/h5-8,11,14-15H,9-10,12-13H2,1-4H3 |
| InChIKey | WSFVOGWTPNFFOO-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
![3D chemical structure image of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine](http://static.molinstincts.com/compound_3d/4-5-4-fluorophenyl-1-methyl-1H-pyrazol-3-yl-carbonyl-1-2-methoxyethyl-3D-structure-CT1060639308.png)
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine Molecule
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Chemical structure of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine is available in chemical structure page of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine
The molecular weight of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine is available in molecular weight page of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine
The chemical formula of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine is given in chemical formula page of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine is:
InChI=1S/C20H27FN4O2/c1-14-12-24(13-15(2)25(14)9-10-27-4)20(26)18-11-19(23(3)22-18)16-5-7-17(21)8-6-16/h5-8,11,14-15H,9-10,12-13H2,1-4H3
It can provide a standard way to encode the molecular information of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine is:
InChIKey=WSFVOGWTPNFFOO-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine, but it needs to be linked to the full InChI to get back to the original structure of the 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine
The 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine including the registry numbers are listed below, if available:
None available.
4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine Identification Summary Frequently Asked Questions (FAQs)
| What’s the 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine formula? |
|---|
| C20H27FN4O2 |
| How many atoms and what elements are included in the 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine molecule? |
| 54 atom(s) - 27 Hydrogen atom(s), 20 Carbon atom(s), 4 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Fluorine atom(s) |
| How many chemical bonds and what kind of bonds are in the 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine structure? |
| 56 bond(s) - 29 non-H bond(s), 12 multiple bond(s), 5 rotatable bond(s), 1 double bond(s), 11 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 tertiary amide(s) (aromatic), 1 tertiary amine(s) (aliphatic), 1 ether(s) (aliphatic), and 1 Pyrazole(s) |
| What’s the 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine’s molar mass? |
| 374.452383 g/mol |
| What’s the SMILES structure of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine? |
| COCCN1C(C)CN(CC1C)C(=O)c3cc(c2ccc(F)cc2)n(C)n3 |
| What’s the InChI code of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine? |
| InChI=1S/C20H27FN4O2/c1-14-12-24(13-15(2)25(14)9-10-27-4)20(26)18-11-19(23(3)22-18)16-5-7-17(21)8-6-16/h5-8,11,14-15H,9-10,12-13H2,1-4H3 |
| What’s the InChIKey format of 4-{[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]carbonyl}-1-(2-methoxyethyl)-2,6-dimethylpiperazine? |
| WSFVOGWTPNFFOO-UHFFFAOYSA-N |
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