Back to Search
Molecule
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 Mass
- 127.10 g/mol
Identifiers
CAS Registry Number
5334-39-4
SMILES
Cc1n[nH]cc1[N+](=O)[O-]
InChI Key
WTZYTQJELOHMMJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6)
Names and Synonyms
- 3-Methyl-4-Nitro-1H-Pyrazole Synonym
- 1H-Pyrazole, 3-methyl-4-nitro- Synonym
- Pyrazole, 3-methyl-4-nitro- Synonym
- Pyrazole, 3(or 5)-methyl-4-nitro- Synonym
- 3-Methyl-4-nitro-1H-pyrazole Synonym
- 3-Methyl-4-nitropyrazole Synonym
- 4-Nitro-3-methylpyrazole Synonym
- NSC 1410 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.10 g/mol | CAS Common Chemistry |
| 127.10299999999998 g/mol | RDKit | |
| 127.103 g/mol | RDKit | |
| 128.111 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CNN=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=WTZYTQJELOHMMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-134 °C | CAS Common Chemistry |
| Name | 3-Methyl-4-nitro-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.6263199999999999 | RDKit |
| 0.6263 | RDKit | |
| Molar Refractivity | 29.9791 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 127.0381764 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
Convert
Quick conversion
MW = 127.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3O2.
