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Molecule
4-Chloro-3-Methyl-5-(Trifluoromethyl)-1H-Pyrazole
CAS: 235106-12-4 · C5H4ClF3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 235106-12-4
- Molecular Formula
- C5H4ClF3N2
- Molecular Mass
- 184.55 g/mol
Identifiers
CAS Registry Number
235106-12-4
SMILES
Cc1[nH]nc(C(F)(F)F)c1Cl
InChI Key
KNTOBPVSOYISFT-UHFFFAOYSA-N
InChI
InChI=1S/C5H4ClF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11)
Names and Synonyms
- 4-Chloro-3-Methyl-5-(Trifluoromethyl)-1H-Pyrazole Systematic Name
- 1H-Pyrazole, 4-chloro-3-methyl-5-(trifluoromethyl)- Synonym
- 4-Chloro-3-methyl-5-(trifluoromethyl)-1H-pyrazole Synonym
- 4-Chloro-3-methyl-5-trifluoromethylpyrazole Synonym
- 4-Chloro-5-methyl-3-(trifluoromethyl)pyrazole Synonym
- 4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.55 g/mol | CAS Common Chemistry |
| 184.548 g/mol | RDKit | |
| 185.553 g/mol | chempirical lib | |
| 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 |
| 2.3903 | RDKit | |
| 2.19 | chempirical lib | |
| Molar Refractivity | 33.3367 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 184.001510468 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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| 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 = 184.55 g/mol. Edit any field — others recompute live.
