SDF/Mol File of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide (C21H20N4O3)
Identification of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide Chemical Compound
| Chemical Formula | C21H20N4O3 |
|---|---|
| Molecular Weight | 376.4085 g/mol |
| IUPAC Name | 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide |
| SMILES String | Cc1ccc(cc1C)c2cc(nn2C)C(=O)Nc3cccc4NC(=O)COc34 |
| InChI | InChI=1S/C21H20N4O3/c1-12-7-8-14(9-13(12)2)18-10-17(24-25(18)3)21(27)23-16-6-4-5-15-20(16)28-11-19(26)22-15/h4-10H,11H2,1-3H3,(H,22,26)(H,23,27) |
| InChIKey | ZOPOVBWBHPOFGB-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide 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 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide 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.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide Molecule
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Chemical structure of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide is available in chemical structure page of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide, 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 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide
The molecular weight of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide is available in molecular weight page of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide, 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 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide
The chemical formula of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide is given in chemical formula page of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide, 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 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide is:
InChI=1S/C21H20N4O3/c1-12-7-8-14(9-13(12)2)18-10-17(24-25(18)3)21(27)23-16-6-4-5-15-20(16)28-11-19(26)22-15/h4-10H,11H2,1-3H3,(H,22,26)(H,23,27)
It can provide a standard way to encode the molecular information of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide 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 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide is:
InChIKey=ZOPOVBWBHPOFGB-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide, but it needs to be linked to the full InChI to get back to the original structure of the 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide
The 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide including the registry numbers are listed below, if available:
None available.
5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide Identification Summary Frequently Asked Questions (FAQs)
| What’s the 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide formula? |
|---|
| C21H20N4O3 |
| How many atoms and what elements are included in the 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide molecule? |
| 48 atom(s) - 20 Hydrogen atom(s), 21 Carbon atom(s), 4 Nitrogen atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide structure? |
| 51 bond(s) - 31 non-H bond(s), 19 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), 17 aromatic bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 ten-membered ring(s), 1 secondary amide(s) (aliphatic), 1 secondary amide(s) (aromatic), 1 ether(s) (aromatic), and 1 Pyrazole(s) |
| What’s the 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide’s molar mass? |
| 376.4085 g/mol |
| What’s the SMILES structure of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide? |
| Cc1ccc(cc1C)c2cc(nn2C)C(=O)Nc3cccc4NC(=O)COc34 |
| What’s the InChI code of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide? |
| InChI=1S/C21H20N4O3/c1-12-7-8-14(9-13(12)2)18-10-17(24-25(18)3)21(27)23-16-6-4-5-15-20(16)28-11-19(26)22-15/h4-10H,11H2,1-3H3,(H,22,26)(H,23,27) |
| What’s the InChIKey format of 5-(3,4-dimethylphenyl)-1-methyl-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)-1H-pyrazole-3-carboxamide? |
| ZOPOVBWBHPOFGB-UHFFFAOYSA-N |
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