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Molecule
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 Mass
- 96.13 g/mol
Identifiers
CAS Registry Number
67-51-6
SMILES
Cc1cc(C)[nH]n1
InChI Key
SDXAWLJRERMRKF-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)
Names and Synonyms
- 3,5-Dimethylpyrazole Synonym
- 1H-Pyrazole, 3,5-dimethyl- Synonym
- Pyrazole, 3,5-dimethyl- Synonym
- 3,5-Dimethyl-1H-pyrazole Synonym
- U 6245 Synonym
- 3,5-Dimethylpyrazole Synonym
- TH 564 Synonym
- 1H-3,5-Dimethylpyrazole Synonym
- Trixene DP 8692 Synonym
- NSC 8729 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.13 g/mol | CAS Common Chemistry |
| 96.13300000000001 g/mol | RDKit | |
| 96.133 g/mol | RDKit | |
| 97.141 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,5-Dimethylpyrazole | CAS Common Chemistry |
| Boiling Point | 218 °C | CAS Common Chemistry |
| Canonical SMILES | N=1NC(=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=SDXAWLJRERMRKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107.5 °C | CAS Common Chemistry |
| Name | 3,5-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 | 1.02654 | RDKit |
| 1.0265 | RDKit | |
| Molar Refractivity | 28.061699999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 96.06874825599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
