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1-(Hydroxymethyl)-3,5-Dimethylpyrazole
CAS: 85264-33-1 | C6H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85264-33-1
Molecular Formula:
C6H10N2O
Molecular Weight:
126.159 g/mol
Names and Synonyms:
1-(Hydroxymethyl)-3,5-Dimethylpyrazole
Di(3,5-dimethyl-1H-pyrazol-1-yl)-1-methanol
(3,5-Dimethyl-pyrazol-1-yl)-methanol
2-(Hydroxymethyl)-3,5-dimethylpyrazole
(3,5-Dimethyl-1H-pyrazol-1-yl)methanol
NSC 71880
3,5-Dimethylpyrazol-1-methanol
3,5-Dimethyl-1-(hydroxymethyl)pyrazole
1-(Hydroxymethyl)-3,5-dimethylpyrazole
3,5-Dimethylpyrazole-1-methanol
N-(Hydroxymethyl)-3,5-dimethylpyrazole
3,5-Dimethyl-1H-pyrazole-1-methanol
Pyrazole-1-methanol, 3,5-dimethyl-
1H-Pyrazole-1-methanol, 3,5-dimethyl-
Identifiers:
SMILES:
Cc1cc(C)n(CO)n1
InChI:
InChI=1S/C6H10N2O/c1-5-3-6(2)8(4-9)7-5/h3,9H,4H2,1-2H3
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 |
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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 | 126.16 g/mol | Legacy Database |
| cas-canonical-smile | OCN1N=C(C=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10N2O/c1-5-3-6(2)8(4-9)7-5/h3,9H,4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OBENDWOJIFFDLZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 108-109 °C None | Legacy Database |
| cas-name | 1-(Hydroxymethyl)-3,5-dimethylpyrazole None | Legacy Database |
| LogP | 0.44974 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.159 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.07931294 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.05 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.919799999999995 | RDKit |
