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Molecule
3-Methylpyrazole
CAS: 1453-58-3 · C4H6N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1453-58-3
- Molecular Formula
- C4H6N2
- Molecular Mass
- 82.11 g/mol
Identifiers
CAS Registry Number
1453-58-3
SMILES
Cc1cc[nH]n1
InChI Key
XKVUYEYANWFIJX-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
Names and Synonyms
- 3-Methylpyrazole Synonym
- 1H-Pyrazole, 3-methyl- Synonym
- Pyrazole, 3-methyl- Synonym
- Pyrazole, 3(or 5)-methyl- Synonym
- 3-Methyl-1H-pyrazole Synonym
- 3-Methylpyrazole Synonym
- 5-Methylpyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.11 g/mol | CAS Common Chemistry |
| 82.10600000000001 g/mol | RDKit | |
| 82.106 g/mol | RDKit | |
| 83.114 g/mol | chempirical lib | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0206 g/cm3 @ 14 °C | CAS Common Chemistry | |
| Boiling Point | 204 °C | CAS Common Chemistry |
| Canonical SMILES | N=1NC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=XKVUYEYANWFIJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36.5 °C | CAS Common Chemistry |
| Name | 3-Methylpyrazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.7181199999999999 | RDKit |
| 0.7181 | RDKit | |
| Molar Refractivity | 23.324699999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 82.053098192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 82.11 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2.
