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Molecule
1H-Pyrazole-4-Carboxylic Acid, 1-(4-Fluorophenyl)-5-(Trifluoromethyl)-, Ethyl Ester
CAS: 175137-38-9 · C13H10F4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175137-38-9
- Molecular Formula
- C13H10F4N2O2
- Molecular Mass
- 302.23 g/mol
Identifiers
CAS Registry Number
175137-38-9
SMILES
CCOC(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F
InChI Key
WTDWKMYSOQGLIX-UHFFFAOYSA-N
InChI
InChI=1S/C13H10F4N2O2/c1-2-21-12(20)10-7-18-19(11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
Names and Synonyms
- 1H-Pyrazole-4-Carboxylic Acid, 1-(4-Fluorophenyl)-5-(Trifluoromethyl)-, Ethyl Ester Synonym
- 1H-Pyrazole-4-carboxylic acid, 1-(4-fluorophenyl)-5-(trifluoromethyl)-, ethyl ester Synonym
- 1-(4-Fluorophenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester Synonym
- Ethyl 1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.23 g/mol | CAS Common Chemistry |
| 302.227 g/mol | RDKit | |
| 303.235 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1C=NN(C2=CC=C(F)C=C2)C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C13H10F4N2O2/c1-2-21-12(20)10-7-18-19(11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WTDWKMYSOQGLIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrazole-4-carboxylic acid, 1-(4-fluorophenyl)-5-(trifluoromethyl)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.12 Ų | RDKit |
| LogP | 3.206900000000002 | RDKit |
| 3.2069 | RDKit | |
| Molar Refractivity | 64.4805 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| Exact Mass | 302.06784044 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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20
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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 = 302.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10F4N2O2.
