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Molecule
1-(Hydroxymethyl)-3,5-Dimethylpyrazole
CAS: 85264-33-1 · C6H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85264-33-1
- Molecular Formula
- C6H10N2O
- Molecular Mass
- 126.16 g/mol
Identifiers
CAS Registry Number
85264-33-1
SMILES
Cc1cc(C)n(CO)n1
InChI Key
OBENDWOJIFFDLZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2O/c1-5-3-6(2)8(4-9)7-5/h3,9H,4H2,1-2H3
Names and Synonyms
- 1-(Hydroxymethyl)-3,5-Dimethylpyrazole Systematic Name
- 1H-Pyrazole-1-methanol, 3,5-dimethyl- Synonym
- Pyrazole-1-methanol, 3,5-dimethyl- Synonym
- 3,5-Dimethyl-1H-pyrazole-1-methanol Synonym
- N-(Hydroxymethyl)-3,5-dimethylpyrazole Synonym
- 3,5-Dimethylpyrazole-1-methanol Synonym
- 1-(Hydroxymethyl)-3,5-dimethylpyrazole Synonym
- 3,5-Dimethyl-1-(hydroxymethyl)pyrazole Synonym
- 3,5-Dimethylpyrazol-1-methanol Synonym
- NSC 71880 Synonym
- (3,5-Dimethyl-1H-pyrazol-1-yl)methanol Synonym
- 2-(Hydroxymethyl)-3,5-dimethylpyrazole Synonym
- (3,5-Dimethyl-pyrazol-1-yl)-methanol Synonym
- Di(3,5-dimethyl-1H-pyrazol-1-yl)-1-methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 108-109 °C | CAS Common Chemistry |
| Name | 1-(Hydroxymethyl)-3,5-dimethylpyrazole | CAS Common Chemistry |
| Molecular Mass | 126.16 g/mol | CAS Common Chemistry |
| 126.159 g/mol | RDKit | |
| 127.167 g/mol | chempirical lib | |
| Canonical SMILES | OCN1N=C(C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O/c1-5-3-6(2)8(4-9)7-5/h3,9H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OBENDWOJIFFDLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 0.44974 | RDKit |
| 0.4497 | RDKit | |
| Molar Refractivity | 33.919799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 126.07931294 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
External Resources
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MW = 126.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2O.
