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3-Methyl-4-Nitro-1H-Pyrazole
CAS: 5334-39-4 | C4H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5334-39-4
Molecular Formula:
C4H5N3O2
Molecular Weight:
127.10299999999998 g/mol
Names and Synonyms:
3-Methyl-4-Nitro-1H-Pyrazole
1H-Pyrazole, 3-methyl-4-nitro-
Pyrazole, 3-methyl-4-nitro-
Pyrazole, 3(or 5)-methyl-4-nitro-
3-Methyl-4-nitro-1H-pyrazole
3-Methyl-4-nitropyrazole
4-Nitro-3-methylpyrazole
NSC 1410
Identifiers:
SMILES:
Cc1n[nH]cc1[N+](=O)[O-]
InChI:
InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6)
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 | 127.10 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CNN=C1C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=WTZYTQJELOHMMJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 133-134 °C None | Legacy Database |
| cas-name | 3-Methyl-4-nitro-1H-pyrazole None | Legacy Database |
| LogP | 0.6263199999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.10299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.0381764 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 29.9791 | RDKit |
