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Molecule
4-Bromo-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole
CAS: 497832-99-2 · C5H4BrF3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 497832-99-2
- Molecular Formula
- C5H4BrF3N2
- Molecular Mass
- 229.00 g/mol
Identifiers
CAS Registry Number
497832-99-2
SMILES
Cn1cc(Br)c(C(F)(F)F)n1
InChI Key
TZAYNGPUOOUEAP-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrF3N2/c1-11-2-3(6)4(10-11)5(7,8)9/h2H,1H3
Names and Synonyms
- 4-Bromo-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole Systematic Name
- 1H-Pyrazole, 4-bromo-1-methyl-3-(trifluoromethyl)- Synonym
- 4-Bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole Synonym
- 4-Bromo-1-methyl-3-trifluoromethylpyrazole Synonym
- 4-Bromo-1-methyl-3-trifluoromethyl-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.00 g/mol | CAS Common Chemistry |
| 228.99899999999997 g/mol | RDKit | |
| 228.999 g/mol | RDKit | |
| 230.007 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=NN(C=C1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrF3N2/c1-11-2-3(6)4(10-11)5(7,8)9/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZAYNGPUOOUEAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 2.2014000000000005 | RDKit |
| 2.2014 | RDKit | |
| 2.32 | chempirical lib | |
| Molar Refractivity | 35.91000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 227.950994888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 229.00 g/mol. Edit any field — others recompute live.
