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Molecule
1,4-Dimethylpyrazole
CAS: 1072-68-0 · C5H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1072-68-0
- Molecular Formula
- C5H8N2
- Molecular Mass
- 96.13 g/mol
Identifiers
CAS Registry Number
1072-68-0
SMILES
Cc1cnn(C)c1
InChI Key
SZQCPPRPWDXLMM-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2/c1-5-3-6-7(2)4-5/h3-4H,1-2H3
Names and Synonyms
- 1,4-Dimethylpyrazole Systematic Name
- 1H-Pyrazole, 1,4-dimethyl- Synonym
- Pyrazole, 1,4-dimethyl- Synonym
- 1,4-Dimethyl-1H-pyrazole Synonym
- 1,4-Dimethylpyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.13 g/mol | CAS Common Chemistry |
| 96.133 g/mol | RDKit | |
| 97.141 g/mol | chempirical lib | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9608 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Canonical SMILES | N1=CC(=CN1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2/c1-5-3-6-7(2)4-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SZQCPPRPWDXLMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Dimethylpyrazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 0.72852 | RDKit |
| 0.7285 | RDKit | |
| 0.76 | chempirical lib | |
| Molar Refractivity | 27.94499999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 96.06874825599999 g/mol | RDKit |
| Boiling Point | 148-150 °C @ 20 Torr | CAS Common Chemistry |
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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Quick conversion
MW = 96.13 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8N2.
