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3-Methylpyrazole
CAS: 1453-58-3 | C4H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1453-58-3
Molecular Formula:
C4H6N2
Molecular Weight:
82.10600000000001 g/mol
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
Identifiers:
SMILES:
Cc1cc[nH]n1
InChI:
InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 82.10600000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 82.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7181199999999999 | RDKit |
| molecular_mass | 82.11 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| cas-boiling-point | 204 °C None | Legacy Database |
| cas-canonical-smile | N=1NC=CC1C None | Legacy Database |
| cas-density | 1.0206 g/cm3 @ Temp: 14 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=XKVUYEYANWFIJX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 36.5 °C None | Legacy Database |
| cas-name | 3-Methylpyrazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.324699999999993 | RDKit |