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Molecule
3-Methyl-2-Pyrazolin-5-One
CAS: 108-26-9 · C4H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-26-9
- Molecular Formula
- C4H6N2O
- Molecular Mass
- 98.10 g/mol
Identifiers
CAS Registry Number
108-26-9
SMILES
CC1=NN=C(O)C1
InChI Key
NHLAPJMCARJFOG-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H2,1H3,(H,6,7)
Names and Synonyms
- 3-Methyl-2-Pyrazolin-5-One Systematic Name
- 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl- Synonym
- 2-Pyrazolin-5-one, 3-methyl- Synonym
- 2,4-Dihydro-5-methyl-3H-pyrazol-3-one Synonym
- 3-Methyl-2-pyrazolin-5-one Synonym
- 3-Methyl-Δ2-pyrazol-5-one Synonym
- 3-Methyl-5-oxo-2-pyrazoline Synonym
- 3-Methyl-1H-4,5-dihydropyrazol-5-one Synonym
- 3-Methyl-1H-pyrazolin-5-one Synonym
- 3-Methyl-1H-pyrazol-5(4H)-one Synonym
- 3-Methyl-4H-pyrazole-5-one Synonym
- 1H-3-Methylpyrazol-5-one Synonym
- 3-Methyl-1,4-dihydro-5-pyrazolone Synonym
- 3-Methyl-4,5-dihydro-1H-pyrazol-5-one Synonym
- 3-Methyl-1,4-dihydropyrazol-5-one 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 | |
| Canonical SMILES | O=C1NN=C(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=NHLAPJMCARJFOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | 3-Methyl-2-pyrazolin-5-one | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.95 Ų | RDKit |
| LogP | 0.7225 | RDKit |
| Molar Refractivity | 27.78979999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 98.048012812 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 = 98.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O.
