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1,5-Dimethylpyrazole
CAS: 694-31-5 | C5H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
694-31-5
Molecular Formula:
C5H8N2
Molecular Weight:
96.13300000000001 g/mol
Names and Synonyms:
1,5-Dimethylpyrazole
1,5-Dimethylpyrazole
1,5-Dimethyl-1H-pyrazole
Pyrazole, 1,5-dimethyl-
1H-Pyrazole, 1,5-dimethyl-
Identifiers:
SMILES:
Cc1ccnn1C
InChI:
InChI=1S/C5H8N2/c1-5-3-4-6-7(5)2/h3-4H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 96.13 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| cas-boiling-point | 145-155 °C None | Legacy Database |
| cas-canonical-smile | N1=CC=C(N1C)C None | Legacy Database |
| cas-density | 0.9852 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8N2/c1-5-3-4-6-7(5)2/h3-4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LSZQMSSIUQNTDX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,5-Dimethylpyrazole None | Legacy Database |
| LogP | 0.72852 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.13300000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.06874825599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 17.82 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.944999999999986 | RDKit |
