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Molecule
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 Mass
- 98.11 g/mol
Identifiers
CAS Registry Number
33641-15-5
SMILES
Cn1nccc1O
InChI Key
CMXOTACIOGGSNH-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O/c1-6-4(7)2-3-5-6/h2-3,7H,1H3
Names and Synonyms
- 1-Methyl-1H-Pyrazol-5-Ol Synonym
- 1H-Pyrazol-5-ol, 1-methyl- Synonym
- Pyrazol-5-ol, 1-methyl- Synonym
- 1-Methyl-1H-pyrazol-5-ol Synonym
- 5-Hydroxy-1-methylpyrazole Synonym
- 1-Methyl-5-hydroxypyrazole Synonym
- 5-Hydroxy-1-methyl-5-pyrazole Synonym
- 1-Methyl-5-hydroxy-1H-pyrazole Synonym
- 2-Methyl-2H-pyrazol-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.11 g/mol | CAS Common Chemistry |
| 98.10499999999999 g/mol | RDKit | |
| 98.105 g/mol | RDKit | |
| 99.113 g/mol | chempirical lib | |
| Canonical SMILES | OC1=CC=NN1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O/c1-6-4(7)2-3-5-6/h2-3,7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMXOTACIOGGSNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-110 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 1-Methyl-1H-pyrazol-5-ol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 0.12569999999999998 | RDKit |
| 0.1257 | RDKit | |
| Molar Refractivity | 24.87279999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 98.048012812 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 = 98.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O.
