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Molecule
2,4-Dihydro-2-Methyl-5-(Trifluoromethyl)-3H-Pyrazol-3-One
CAS: 1481-02-3 · C5H5F3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1481-02-3
- Molecular Formula
- C5H5F3N2O
- Molecular Mass
- 166.10 g/mol
Identifiers
CAS Registry Number
1481-02-3
SMILES
CN1N=C(C(F)(F)F)CC1=O
InChI Key
SYHYFYSGUQRNRS-UHFFFAOYSA-N
InChI
InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2H2,1H3
Names and Synonyms
- 2,4-Dihydro-2-Methyl-5-(Trifluoromethyl)-3H-Pyrazol-3-One Synonym
- 3H-Pyrazol-3-one, 2,4-dihydro-2-methyl-5-(trifluoromethyl)- Synonym
- 2-Pyrazolin-5-one, 1-methyl-3-(trifluoromethyl)- Synonym
- 2,4-Dihydro-2-methyl-5-(trifluoromethyl)-3H-pyrazol-3-one Synonym
- 1-Methyl-3-trifluoromethyl-4,5-dihydropyrazole-5-one Synonym
- 1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5(4H)-one Synonym
- 1-Methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one Synonym
- 2-Methyl-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one Synonym
- 2-Methyl-5-(trifluoromethyl)-4H-pyrazol-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.10 g/mol | CAS Common Chemistry |
| 166.102 g/mol | RDKit | |
| Canonical SMILES | O=C1N(N=C(C1)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SYHYFYSGUQRNRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dihydro-2-methyl-5-(trifluoromethyl)-3H-pyrazol-3-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.7667999999999999 | RDKit |
| 0.7668 | RDKit | |
| Molar Refractivity | 30.876999999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 166.03539744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 166.10 g/mol. Edit any field — others recompute live.
