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Molecule
1-Methyl-3-Trifluoromethylpyrazole-4-Carboxylic Acid Ethyl Ester
CAS: 111493-74-4 · C8H9F3N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111493-74-4
- Molecular Formula
- C8H9F3N2O2
- Molecular Mass
- 222.17 g/mol
Identifiers
CAS Registry Number
111493-74-4
SMILES
CCOC(=O)c1cn(C)nc1C(F)(F)F
InChI Key
ZZEXDJGNURSJOF-UHFFFAOYSA-N
InChI
InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3
Names and Synonyms
- 1-Methyl-3-Trifluoromethylpyrazole-4-Carboxylic Acid Ethyl Ester Systematic Name
- 1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, ethyl ester Synonym
- Ethyl 1-methyl-3-trifluoromethyl-4-pyrazolecarboxylate Synonym
- 1-Methyl-3-trifluoromethylpyrazole-4-carboxylic acid ethyl ester Synonym
- 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid ethyl ester Synonym
- Ethyl 1-methyl-3-trifluoromethyl-1H-pyrazole-4-carboxylate Synonym
- Ethyl 3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate Synonym
- Ethyl 3-(trifluoromethyl)-1-methyl-7H-pyrazole-4-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.17 g/mol | CAS Common Chemistry |
| 222.16599999999994 g/mol | RDKit | |
| 222.166 g/mol | RDKit | |
| 223.174 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CN(N=C1C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZEXDJGNURSJOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-3-trifluoromethylpyrazole-4-carboxylic acid ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.120000000000005 Ų | RDKit |
| 44.12 Ų | RDKit | |
| LogP | 1.6156000000000001 | RDKit |
| 1.6156 | RDKit | |
| Molar Refractivity | 44.166500000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 222.061612188 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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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 = 222.17 g/mol. Edit any field — others recompute live.
