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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 Mass:
96.13 g/mol
Names and Synonyms:
3,4-Dimethylpyrazole
1H-Pyrazole, 3,4-dimethyl-
Pyrazole, 3,4-dimethyl-
Pyrazole, 3,4(or 4,5)-dimethyl-
3,4-Dimethyl-1H-pyrazole
3,4-Dimethylpyrazole
4,5-Dimethylpyrazole
Identifiers:
SMILES:
Cc1c[nH]nc1C
InChI:
InChI=1S/C5H8N2/c1-4-3-6-7-5(4)2/h3H,1-2H3,(H,6,7)
Key Properties
Boiling Point
106-107 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
56 °C
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 | 96.13 g/mol | CAS Common Chemistry |
| 96.133 g/mol | RDKit | |
| 96.06874825599999 g/mol | RDKit | |
| Boiling Point | 106-107 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1NC=C(C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2/c1-4-3-6-7-5(4)2/h3H,1-2H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=VQTVFIMEENGCJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 3,4-Dimethylpyrazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 1.0265399999999998 | RDKit |
| Molar Refractivity | 28.06169999999999 | RDKit |
