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Molecule
3,5-Dimethyl-4-Nitropyrazole
CAS: 14531-55-6 · C5H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14531-55-6
- Molecular Formula
- C5H7N3O2
- Molecular Mass
- 141.13 g/mol
Identifiers
CAS Registry Number
14531-55-6
SMILES
Cc1n[nH]c(C)c1[N+](=O)[O-]
InChI Key
OFQCJVVJRNPSET-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O2/c1-3-5(8(9)10)4(2)7-6-3/h1-2H3,(H,6,7)
Names and Synonyms
- 3,5-Dimethyl-4-Nitropyrazole Synonym
- 1H-Pyrazole, 3,5-dimethyl-4-nitro- Synonym
- Pyrazole, 3,5-dimethyl-4-nitro- Synonym
- 3,5-Dimethyl-4-nitro-1H-pyrazole Synonym
- 4-Nitro-3,5-dimethylpyrazole Synonym
- 3,5-Dimethyl-4-nitropyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.13 g/mol | CAS Common Chemistry |
| 142.138 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C(=NNC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O2/c1-3-5(8(9)10)4(2)7-6-3/h1-2H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=OFQCJVVJRNPSET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-124 °C | CAS Common Chemistry |
| Name | 3,5-Dimethyl-4-nitropyrazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.82 Ų | RDKit |
| LogP | 0.9347399999999999 | RDKit |
| 0.9347 | RDKit | |
| Molar Refractivity | 34.716100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 141.053826464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 141.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3O2.
