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Molecule
1-Methyl-1H-Pyrazole-5-Methanol
CAS: 84547-61-5 · C5H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84547-61-5
- Molecular Formula
- C5H8N2O
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
84547-61-5
SMILES
Cn1nccc1CO
InChI Key
WQFOGLYQVFBDEY-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2O/c1-7-5(4-8)2-3-6-7/h2-3,8H,4H2,1H3
Names and Synonyms
- 1-Methyl-1H-Pyrazole-5-Methanol Systematic Name
- 1H-Pyrazole-5-methanol, 1-methyl- Synonym
- 1-Methyl-1H-pyrazole-5-methanol Synonym
- 1-Methyl-5-pyrazolemethanol Synonym
- 2-Methyl-2H-pyrazol-3-ylmethanol Synonym
- 5-(Hydroxymethyl)-1-methylpyrazole Synonym
- (1-Methyl-1H-pyrazol-5-yl)methanol Synonym
- (2-Methylpyrazol-3-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.13199999999999 g/mol | RDKit | |
| 112.132 g/mol | RDKit | |
| 113.14 g/mol | chempirical lib | |
| Canonical SMILES | OCC1=CC=NN1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O/c1-7-5(4-8)2-3-6-7/h2-3,8H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WQFOGLYQVFBDEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-1H-pyrazole-5-methanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | -0.08759999999999996 | RDKit |
| -0.0876 | RDKit | |
| Molar Refractivity | 29.130799999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 112.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 112.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8N2O.
