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4-Nitropyrazole
CAS: 2075-46-9 | C3H3N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2075-46-9
Molecular Formula:
C3H3N3O2
Molecular Mass:
113.08 g/mol
Names and Synonyms:
4-Nitropyrazole
1H-Pyrazole, 4-nitro-
Pyrazole, 4-nitro-
4-Nitro-1H-pyrazole
4-Nitropyrazole
Identifiers:
SMILES:
O=[N+]([O-])c1cn[nH]c1
InChI:
InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)
Key Properties
Melting Point
161-162 °C @ Solvent: Benzene
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.08 g/mol | CAS Common Chemistry |
| 113.076 g/mol | RDKit | |
| 113.022526336 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=NNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=XORHNJQEWQGXCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-162 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 4-Nitropyrazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.31789999999999985 | RDKit |
| Molar Refractivity | 25.242099999999997 | RDKit |
