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3,4-Dimethylpyrazole
CAS: 2820-37-3 | C5H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2820-37-3
Molecular Formula:
C5H8N2
Molecular Weight:
96.133 g/mol
Names and Synonyms:
3,4-Dimethylpyrazole
4,5-Dimethylpyrazole
3,4-Dimethylpyrazole
3,4-Dimethyl-1H-pyrazole
Pyrazole, 3,4(or 4,5)-dimethyl-
Pyrazole, 3,4-dimethyl-
1H-Pyrazole, 3,4-dimethyl-
Identifiers:
SMILES:
Cc1c[nH]nc1C
InChI:
InChI=1S/C5H8N2/c1-4-3-6-7-5(4)2/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 |
| cas-boiling-point | 106-107 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | N=1NC=C(C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8N2/c1-4-3-6-7-5(4)2/h3H,1-2H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=VQTVFIMEENGCJA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 56 °C None | Legacy Database |
| cas-name | 3,4-Dimethylpyrazole None | Legacy Database |
| LogP | 1.0265399999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.133 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 | 28.06169999999999 | RDKit |
