Structure & Deep Data of 4-Nitro-pyrazol-1-ylamine (C3H4N4O2)
Identification of 4-Nitro-pyrazol-1-ylamine Chemical Compound
| Chemical Formula | C3H4N4O2 |
|---|---|
| Molecular Weight | 128.08946 g/mol |
| IUPAC Name | 4-nitro-1H-pyrazol-1-amine |
| SMILES String | Nn1cc(cn1)[N+]([O-])=O |
| InChI | InChI=1S/C3H4N4O2/c4-6-2-3(1-5-6)7(8)9/h1-2H,4H2 |
| InChIKey | HHLMDIFYWRJFAD-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 4-Nitro-pyrazol-1-ylamine molecule contains a total of 13 bond(s). There are 9 non-H bond(s), 7 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 5 aromatic bond(s), 1 five-membered ring(s), 1 nitro group(s) (aromatic), and 1 Pyrazole(s). Images of the chemical structure of 4-Nitro-pyrazol-1-ylamine are given below:
The 2D chemical structure image of 4-Nitro-pyrazol-1-ylamine is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 4-Nitro-pyrazol-1-ylamine are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of 4-Nitro-pyrazol-1-ylamine is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 4-Nitro-pyrazol-1-ylamine. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 4-Nitro-pyrazol-1-ylamine is provided here.
The 4-Nitro-pyrazol-1-ylamine molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 4-Nitro-pyrazol-1-ylamine molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 4-Nitro-pyrazol-1-ylamine can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4-Nitro-pyrazol-1-ylamine Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 4-Nitro-pyrazol-1-ylamine
The SMILES string of 4-Nitro-pyrazol-1-ylamine is Nn1cc(cn1)[N+]([O-])=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 4-Nitro-pyrazol-1-ylamine.
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Structure Data File (SDF/MOL File) of 4-Nitro-pyrazol-1-ylamine
The structure data file (SDF/MOL File) of 4-Nitro-pyrazol-1-ylamine is available for download in the SDF page of 4-Nitro-pyrazol-1-ylamine, which provides the information about the atoms, bonds, connectivity and coordinates of 4-Nitro-pyrazol-1-ylamine. The 4-Nitro-pyrazol-1-ylamine structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 4-Nitro-pyrazol-1-ylamine
The molecular formula of 4-Nitro-pyrazol-1-ylamine is available in chemical formula page of 4-Nitro-pyrazol-1-ylamine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of 4-Nitro-pyrazol-1-ylamine
The molecular weight of 4-Nitro-pyrazol-1-ylamine is available in molecular weight page of 4-Nitro-pyrazol-1-ylamine, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of 4-Nitro-pyrazol-1-ylamine
The 4-Nitro-pyrazol-1-ylamine compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 4-Nitro-pyrazol-1-ylamine including the various registry numbers, if available:
- EN300-228943
- 4-Nitro-1H-pyrazole-1-amine
- 4-nitropyrazol-1-amine
- 3994-40-9
- 4-nitropyrazolylamine
- 4-Nitropyrazol-1-ylamine
- 4-Nitro-pyrazol-1-ylamine
4-Nitro-pyrazol-1-ylamine Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of 4-Nitro-pyrazol-1-ylamine? |
|---|
| C3H4N4O2 |
| How many atoms and what are the elements included the 4-Nitro-pyrazol-1-ylamine molecule? |
| 13 atom(s) - 4 Hydrogen atom(s), 3 Carbon atom(s), 4 Nitrogen atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are included the 4-Nitro-pyrazol-1-ylamine structure? |
| 13 bond(s) - 9 non-H bond(s), 7 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 5 aromatic bond(s), 1 five-membered ring(s), 1 nitro group(s) (aromatic), and 1 Pyrazole(s) |
| What’s the 4-Nitro-pyrazol-1-ylamine’s molecular weight? |
| 128.08946 g/mol |
| What’s the SMILES code of 4-Nitro-pyrazol-1-ylamine? |
| Nn1cc(cn1)[N+]([O-])=O |
| What’s the InChI string of 4-Nitro-pyrazol-1-ylamine? |
| InChI=1S/C3H4N4O2/c4-6-2-3(1-5-6)7(8)9/h1-2H,4H2 |
| What’s the InChIKey code of 4-Nitro-pyrazol-1-ylamine? |
| HHLMDIFYWRJFAD-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).