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Molecule
1-Methyl-4-Nitro-1H-Pyrazole
CAS: 3994-50-1 · C4H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3994-50-1
- Molecular Formula
- C4H5N3O2
- Molecular Mass
- 127.10 g/mol
Identifiers
CAS Registry Number
3994-50-1
SMILES
Cn1cc([N+](=O)[O-])cn1
InChI Key
CZVJIVYLYOVBRP-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c1-6-3-4(2-5-6)7(8)9/h2-3H,1H3
Names and Synonyms
- 1-Methyl-4-Nitro-1H-Pyrazole Synonym
- 1H-Pyrazole, 1-methyl-4-nitro- Synonym
- Pyrazole, 1-methyl-4-nitro- Synonym
- 1-Methyl-4-nitro-1H-pyrazole Synonym
- 1-Methyl-4-nitropyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.10 g/mol | CAS Common Chemistry |
| 127.103 g/mol | RDKit | |
| 128.111 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=NN(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O2/c1-6-3-4(2-5-6)7(8)9/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CZVJIVYLYOVBRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-92 °C | CAS Common Chemistry |
| Name | 1-Methyl-4-nitro-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.959999999999994 Ų | RDKit |
| 60.96 Ų | RDKit | |
| 62.33 Ų | chempirical lib | |
| LogP | 0.3282999999999999 | RDKit |
| 0.3283 | RDKit | |
| Molar Refractivity | 29.862399999999997 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
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MW = 127.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3O2.
