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3-(Trifluoromethyl)-1H-Pyrazole-5-Carboxylic Acid
CAS: 129768-28-1 | C5H3F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129768-28-1
Molecular Formula:
C5H3F3N2O2
Molecular Mass:
180.09 g/mol
Names and Synonyms:
3-(Trifluoromethyl)-1H-Pyrazole-5-Carboxylic Acid
1H-Pyrazole-3-carboxylic acid, 5-(trifluoromethyl)-
5-(Trifluoromethyl)-1H-pyrazole-3-carboxylic acid
3-(Trifluoromethyl)-1H-pyrazole-5-carboxylic acid
5-Trifluoromethylpyrazole-3-carboxylic acid
IN-E 8S72
Identifiers:
SMILES:
O=C(O)c1cc(C(F)(F)F)n[nH]1
InChI:
InChI=1S/C5H3F3N2O2/c6-5(7,8)3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.09 g/mol | CAS Common Chemistry |
| 180.085 g/mol | RDKit | |
| 180.014661996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NNC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H3F3N2O2/c6-5(7,8)3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CIVNBJPTGRMGRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)-1H-pyrazole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| LogP | 1.1266999999999998 | RDKit |
| Molar Refractivity | 30.549 | RDKit |
