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1-(4-Chlorophenyl)-5-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid
CAS: 98534-80-6 | C11H6ClF3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98534-80-6
Molecular Formula:
C11H6ClF3N2O2
Molecular Mass:
290.63 g/mol
Names and Synonyms:
1-(4-Chlorophenyl)-5-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid
1H-Pyrazole-4-carboxylic acid, 1-(4-chlorophenyl)-5-(trifluoromethyl)-
1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
1-(4-Chlorophenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid
2-(4-Chlorophenyl)-3-(trifluoromethyl)-2H-pyrazole-4-carboxylic acid
2-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChI:
InChI=1S/C11H6ClF3N2O2/c12-6-1-3-7(4-2-6)17-9(11(13,14)15)8(5-16-17)10(18)19/h1-5H,(H,18,19)
Key Properties
Melting Point
136-138 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.63 g/mol | CAS Common Chemistry |
| 290.628 g/mol | RDKit | |
| 290.006989772 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=NN(C2=CC=C(Cl)C=C2)C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H6ClF3N2O2/c12-6-1-3-7(4-2-6)17-9(11(13,14)15)8(5-16-17)10(18)19/h1-5H,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=HSZJMDBOSZVDOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-138 °C | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | 3.242700000000001 | RDKit |
| Molar Refractivity | 60.53530000000001 | RDKit |
