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Molecule
1H-Pyrazole-4-Carboxylic Acid, 3-(Difluoromethyl)-1-Methyl-, Ethyl Ester
CAS: 141573-95-7 · C8H10F2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 141573-95-7
- Molecular Formula
- C8H10F2N2O2
- Molecular Mass
- 204.18 g/mol
Identifiers
CAS Registry Number
141573-95-7
SMILES
CCOC(=O)c1cn(C)nc1C(F)F
InChI Key
MRQQMVMIANXDKC-UHFFFAOYSA-N
InChI
InChI=1S/C8H10F2N2O2/c1-3-14-8(13)5-4-12(2)11-6(5)7(9)10/h4,7H,3H2,1-2H3
Names and Synonyms
- 1H-Pyrazole-4-Carboxylic Acid, 3-(Difluoromethyl)-1-Methyl-, Ethyl Ester Synonym
- 1H-Pyrazole-4-carboxylic acid, 3-(difluoromethyl)-1-methyl-, ethyl ester Synonym
- 1-Methyl-3-(difluoromethyl)pyrazole-4-carboxylic acid ethyl ester Synonym
- 3-Difluoromethyl-1-methylpyrazole-4-carboxylic acid ethyl ester Synonym
- Ethyl 3-difluoromethyl-1-methyl-1H-pyrazole-4-carboxylate Synonym
- Ethyl 1-methyl-3-difluoromethyl-1H-pyrazole-4-carboxylate Synonym
- Ethyl 1-methyl-3-(difluoromethyl)pyrazole-4-carboxylate Synonym
- Ethyl 3-(difluoromethyl)-1-methyl-7H-pyrazole-4-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.18 g/mol | CAS Common Chemistry |
| 204.17599999999996 g/mol | RDKit | |
| 204.176 g/mol | RDKit | |
| 205.184 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CN(N=C1C(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10F2N2O2/c1-3-14-8(13)5-4-12(2)11-6(5)7(9)10/h4,7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MRQQMVMIANXDKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-59 °C | CAS Common Chemistry |
| Name | 1H-Pyrazole-4-carboxylic acid, 3-(difluoromethyl)-1-methyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.120000000000005 Ų | RDKit |
| 44.12 Ų | RDKit | |
| LogP | 1.5344000000000002 | RDKit |
| 1.5344 | RDKit | |
| 1.62 | chempirical lib | |
| Molar Refractivity | 44.12150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 204.071034 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 204.18 g/mol. Edit any field — others recompute live.
