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Molecule
1,3-Dimethyl-5-Pyrazolone
CAS: 2749-59-9 · C5H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2749-59-9
- Molecular Formula
- C5H8N2O
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
2749-59-9
SMILES
CC1=NN(C)C(=O)C1
InChI Key
NDELSWXIAJLWOU-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3H2,1-2H3
Names and Synonyms
- 1,3-Dimethyl-5-Pyrazolone Systematic Name
- 3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl- Synonym
- 2-Pyrazolin-5-one, 1,3-dimethyl- Synonym
- 2,4-Dihydro-2,5-dimethyl-3H-pyrazol-3-one Synonym
- 1,3-Dimethyl-5-pyrazolone Synonym
- 1,3-Dimethyl-5-pyrazolinone Synonym
- 1,3-Dimethyl-2-pyrazolin-5-one Synonym
- NSC 304 Synonym
- 2,5-Dimethyl-2,4-dihydro-pyrazol-3-one Synonym
- 1,3-Dimethyl-4,5-dihydro-1H-pyrazol-5-one Synonym
- 2,5-Dimethyl-4H-pyrazol-3-one Synonym
- 1,3-Dimethyl-1H-pyrazol-5(4H)-one 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 | |
| Canonical SMILES | O=C1N(N=C(C)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDELSWXIAJLWOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 1,3-Dimethyl-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| 32.44 Ų | chempirical lib | |
| LogP | 0.22440000000000004 | RDKit |
| 0.2244 | RDKit | |
| Molar Refractivity | 30.495999999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 112.063662876 g/mol | RDKit |
| Boiling Point | 88-89 °C @ 10 Torr | CAS Common Chemistry |
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.
