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Molecule
1H-Pyrazole-4-Methanol
CAS: 25222-43-9 · C4H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25222-43-9
- Molecular Formula
- C4H6N2O
- Molecular Mass
- 98.10 g/mol
Identifiers
CAS Registry Number
25222-43-9
SMILES
OCc1cn[nH]c1
InChI Key
JRMKJOOJKCAEJK-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6)
Names and Synonyms
- 1H-Pyrazole-4-Methanol Systematic Name
- 1H-Pyrazole-4-methanol Synonym
- Pyrazole-4-methanol Synonym
- 4-Hydroxymethylpyrazole Synonym
- (1H-Pyrazol-4-yl)methanol Synonym
- 4-Hydroxymethyl-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.10 g/mol | CAS Common Chemistry |
| 98.10499999999999 g/mol | RDKit | |
| 98.105 g/mol | RDKit | |
| 99.113 g/mol | chempirical lib | |
| Canonical SMILES | OCC=1C=NNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=JRMKJOOJKCAEJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrazole-4-methanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.910000000000004 Ų | RDKit |
| 48.91 Ų | RDKit | |
| 44.59 Ų | chempirical lib | |
| LogP | -0.09800000000000003 | RDKit |
| -0.098 | RDKit | |
| Molar Refractivity | 24.510499999999997 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 98.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O.
