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4-Methylpyrazole
CAS: 7554-65-6 | C4H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7554-65-6
Molecular Formula:
C4H6N2
Molecular Weight:
82.106 g/mol
Names and Synonyms:
4-Methylpyrazole
Common Name
Antizol
Synonym
Fomepizole
Synonym
4-MP
Synonym
4-Methylpyrazole
Synonym
4-Methyl-1H-pyrazole
Synonym
Pyrazole, 4-methyl-
Synonym
1H-Pyrazole, 4-methyl-
Synonym
Identifiers:
SMILES:
Cc1cn[nH]c1
InChI:
InChI=1S/C4H6N2/c1-4-2-5-6-3-4/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 82.11 g/mol | Legacy Database |
| cas-boiling-point | 206 °C None | Legacy Database |
| cas-canonical-smile | N1=CC(=CN1)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 15.5-18.5 °C None | Legacy Database |
| cas-name | 4-Methylpyrazole None | Legacy Database |
| LogP | 0.7181199999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 82.106 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.324699999999996 | RDKit |