SDF/Mol File of N,3,3,5,5-pentamethylpyrazol-4-imine (C8H15N3)
Identification of N,3,3,5,5-pentamethylpyrazol-4-imine Chemical Compound
| Chemical Formula | C8H15N3 |
|---|---|
| Molecular Weight | 153.2248 g/mol |
| IUPAC Name | N,3,3,5,5-pentamethyl-4,5-dihydro-3H-pyrazol-4-imine |
| SMILES String | CN=C1C(C)(C)N=NC1(C)C |
| InChI | InChI=1S/C8H15N3/c1-7(2)6(9-5)8(3,4)11-10-7/h1-5H3 |
| InChIKey | WBWCGDWWBYLMIF-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of N,3,3,5,5-pentamethylpyrazol-4-imine 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 N,3,3,5,5-pentamethylpyrazol-4-imine 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 N,3,3,5,5-pentamethylpyrazol-4-imine Molecule
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Chemical structure of N,3,3,5,5-pentamethylpyrazol-4-imine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of N,3,3,5,5-pentamethylpyrazol-4-imine is available in chemical structure page of N,3,3,5,5-pentamethylpyrazol-4-imine, 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 N,3,3,5,5-pentamethylpyrazol-4-imine
The molecular weight of N,3,3,5,5-pentamethylpyrazol-4-imine is available in molecular weight page of N,3,3,5,5-pentamethylpyrazol-4-imine, 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 N,3,3,5,5-pentamethylpyrazol-4-imine
The chemical formula of N,3,3,5,5-pentamethylpyrazol-4-imine is given in chemical formula page of N,3,3,5,5-pentamethylpyrazol-4-imine, 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 N,3,3,5,5-pentamethylpyrazol-4-imine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of N,3,3,5,5-pentamethylpyrazol-4-imine is:
InChI=1S/C8H15N3/c1-7(2)6(9-5)8(3,4)11-10-7/h1-5H3
It can provide a standard way to encode the molecular information of N,3,3,5,5-pentamethylpyrazol-4-imine 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 N,3,3,5,5-pentamethylpyrazol-4-imine is:
InChIKey=WBWCGDWWBYLMIF-UHFFFAOYSA-N
The InChIKey may allow easier web searches for N,3,3,5,5-pentamethylpyrazol-4-imine, but it needs to be linked to the full InChI to get back to the original structure of the N,3,3,5,5-pentamethylpyrazol-4-imine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of N,3,3,5,5-pentamethylpyrazol-4-imine
The N,3,3,5,5-pentamethylpyrazol-4-imine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of N,3,3,5,5-pentamethylpyrazol-4-imine including the registry numbers are listed below, if available:
- 72443-11-9
- 3,5-Dihydro-4-(methylimino)-4H-pyrazole, 3,3,5,5-tetramethyl-
- N,3,3,5,5-pentamethylpyrazol-4-imine
N,3,3,5,5-pentamethylpyrazol-4-imine Identification Summary Frequently Asked Questions (FAQs)
| What’s the N,3,3,5,5-pentamethylpyrazol-4-imine formula? |
|---|
| C8H15N3 |
| How many atoms and what elements are included in the N,3,3,5,5-pentamethylpyrazol-4-imine molecule? |
| 26 atom(s) - 15 Hydrogen atom(s), 8 Carbon atom(s), and 3 Nitrogen atom(s) |
| How many chemical bonds and what kind of bonds are in the N,3,3,5,5-pentamethylpyrazol-4-imine structure? |
| 26 bond(s) - 11 non-H bond(s), 2 multiple bond(s), 2 double bond(s), 1 five-membered ring(s), 1 imine(s) (aliphatic), and 1 N azo-derivative(s) |
| What’s the N,3,3,5,5-pentamethylpyrazol-4-imine’s molar mass? |
| 153.2248 g/mol |
| What’s the SMILES structure of N,3,3,5,5-pentamethylpyrazol-4-imine? |
| CN=C1C(C)(C)N=NC1(C)C |
| What’s the InChI code of N,3,3,5,5-pentamethylpyrazol-4-imine? |
| InChI=1S/C8H15N3/c1-7(2)6(9-5)8(3,4)11-10-7/h1-5H3 |
| What’s the InChIKey format of N,3,3,5,5-pentamethylpyrazol-4-imine? |
| WBWCGDWWBYLMIF-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).