Back to Search
3,5-Dimethylpyrazole
CAS: 67-51-6 | C5H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67-51-6
Molecular Formula:
C5H8N2
Molecular Weight:
96.13300000000001 g/mol
Names and Synonyms:
3,5-Dimethylpyrazole
1H-Pyrazole, 3,5-dimethyl-
Pyrazole, 3,5-dimethyl-
3,5-Dimethyl-1H-pyrazole
U 6245
3,5-Dimethylpyrazole
TH 564
1H-3,5-Dimethylpyrazole
Trixene DP 8692
NSC 8729
Identifiers:
SMILES:
Cc1cc(C)[nH]n1
InChI:
InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)
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 | 96.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3,5-Dimethylpyrazole None | Legacy Database |
| cas-boiling-point | 218 °C None | Legacy Database |
| cas-canonical-smile | N=1NC(=CC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=SDXAWLJRERMRKF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 107.5 °C None | Legacy Database |
| cas-name | 3,5-Dimethylpyrazole None | Legacy Database |
| wikipedia-name | 3,5-Dimethylpyrazole None | Legacy Database |
| LogP | 1.02654 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.13300000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.06874825599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 28.68 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.061699999999995 | RDKit |
