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3,5-Dimethyl-4-Nitropyrazole
CAS: 14531-55-6 | C5H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14531-55-6
Molecular Formula:
C5H7N3O2
Molecular Weight:
141.13 g/mol
Names and Synonyms:
3,5-Dimethyl-4-Nitropyrazole
1H-Pyrazole, 3,5-dimethyl-4-nitro-
Pyrazole, 3,5-dimethyl-4-nitro-
3,5-Dimethyl-4-nitro-1H-pyrazole
4-Nitro-3,5-dimethylpyrazole
3,5-Dimethyl-4-nitropyrazole
Identifiers:
SMILES:
Cc1n[nH]c(C)c1[N+](=O)[O-]
InChI:
InChI=1S/C5H7N3O2/c1-3-5(8(9)10)4(2)7-6-3/h1-2H3,(H,6,7)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 141.13 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C=1C(=NNC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N3O2/c1-3-5(8(9)10)4(2)7-6-3/h1-2H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=OFQCJVVJRNPSET-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 123-124 °C None | Legacy Database |
| cas-name | 3,5-Dimethyl-4-nitropyrazole None | Legacy Database |
| LogP | 0.9347399999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.13 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.053826464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 71.82 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.716100000000004 | RDKit |
