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1-Methyl-1H-Pyrazol-5-Ol
CAS: 33641-15-5 | C4H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33641-15-5
Molecular Formula:
C4H6N2O
Molecular Weight:
98.10499999999999 g/mol
Names and Synonyms:
1-Methyl-1H-Pyrazol-5-Ol
1H-Pyrazol-5-ol, 1-methyl-
Pyrazol-5-ol, 1-methyl-
1-Methyl-1H-pyrazol-5-ol
5-Hydroxy-1-methylpyrazole
1-Methyl-5-hydroxypyrazole
5-Hydroxy-1-methyl-5-pyrazole
1-Methyl-5-hydroxy-1H-pyrazole
2-Methyl-2H-pyrazol-3-ol
Identifiers:
SMILES:
Cn1nccc1O
InChI:
InChI=1S/C4H6N2O/c1-6-4(7)2-3-5-6/h2-3,7H,1H3
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 | 98.10499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 38.05 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.12569999999999998 | RDKit |
| molecular_mass | 98.11 g/mol | Legacy Database |
| cas-canonical-smile | OC1=CC=NN1C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2O/c1-6-4(7)2-3-5-6/h2-3,7H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CMXOTACIOGGSNH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 70-110 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | 1-Methyl-1H-pyrazol-5-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.87279999999999 | RDKit |
