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4-Chloro-3-Methyl-5-(Trifluoromethyl)-1H-Pyrazole
CAS: 235106-12-4 | C5H4ClF3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
235106-12-4
Molecular Formula:
C5H4ClF3N2
Molecular Mass:
184.55 g/mol
Names and Synonyms:
4-Chloro-3-Methyl-5-(Trifluoromethyl)-1H-Pyrazole
1H-Pyrazole, 4-chloro-3-methyl-5-(trifluoromethyl)-
4-Chloro-3-methyl-5-(trifluoromethyl)-1H-pyrazole
4-Chloro-3-methyl-5-trifluoromethylpyrazole
4-Chloro-5-methyl-3-(trifluoromethyl)pyrazole
4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole
Identifiers:
SMILES:
Cc1[nH]nc(C(F)(F)F)c1Cl
InChI:
InChI=1S/C5H4ClF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11)
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 |
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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 | 184.55 g/mol | CAS Common Chemistry |
| 184.548 g/mol | RDKit | |
| 184.001510468 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1NN=C(C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KNTOBPVSOYISFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-3-methyl-5-(trifluoromethyl)-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.39032 | RDKit |
| Molar Refractivity | 33.3367 | RDKit |
