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1-(4-Nitrophenyl)-5-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid
CAS: 142818-03-9 | C11H6F3N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142818-03-9
Molecular Formula:
C11H6F3N3O4
Molecular Mass:
301.18 g/mol
Names and Synonyms:
1-(4-Nitrophenyl)-5-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid
1H-Pyrazole-4-carboxylic acid, 1-(4-nitrophenyl)-5-(trifluoromethyl)-
1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChI:
InChI=1S/C11H6F3N3O4/c12-11(13,14)9-8(10(18)19)5-15-16(9)6-1-3-7(4-2-6)17(20)21/h1-5H,(H,18,19)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 | 301.18 g/mol | CAS Common Chemistry |
| 301.03104033200003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=NN(C2=CC=C(C=C2)N(=O)=O)C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H6F3N3O4/c12-11(13,14)9-8(10(18)19)5-15-16(9)6-1-3-7(4-2-6)17(20)21/h1-5H,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=FGHNILTUXGDLKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.25999999999999 Ų | RDKit |
| LogP | 2.4975000000000005 | RDKit |
| Molar Refractivity | 62.179700000000004 | RDKit |
