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Molecule
3,4-Dimethylpyrazole
CAS: 2820-37-3 · C5H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2820-37-3
- Molecular Formula
- C5H8N2
- Molecular Mass
- 96.13 g/mol
Identifiers
CAS Registry Number
2820-37-3
SMILES
Cc1c[nH]nc1C
InChI Key
VQTVFIMEENGCJA-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2/c1-4-3-6-7-5(4)2/h3H,1-2H3,(H,6,7)
Names and Synonyms
- 3,4-Dimethylpyrazole Systematic Name
- 1H-Pyrazole, 3,4-dimethyl- Synonym
- Pyrazole, 3,4-dimethyl- Synonym
- Pyrazole, 3,4(or 4,5)-dimethyl- Synonym
- 3,4-Dimethyl-1H-pyrazole Synonym
- 3,4-Dimethylpyrazole Synonym
- 4,5-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 | |
| 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 |
| 1.0265 | RDKit | |
| Molar Refractivity | 28.06169999999999 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 | 106-107 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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MW = 96.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8N2.
