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Molecule
5-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid
CAS: 128455-63-0 · C6H4ClF3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128455-63-0
- Molecular Formula
- C6H4ClF3N2O2
- Molecular Mass
- 228.56 g/mol
Identifiers
CAS Registry Number
128455-63-0
SMILES
Cn1nc(C(F)(F)F)c(C(=O)O)c1Cl
InChI Key
IKGVBNQPAJOSFP-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)
Names and Synonyms
- 5-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid Synonym
- 1H-Pyrazole-4-carboxylic acid, 5-chloro-1-methyl-3-(trifluoromethyl)- Synonym
- 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid Synonym
- 1-Methyl-3-trifluoromethyl-5-chloropyrazole-4-carboxylic acid Synonym
- 5-Chloro-1-methyl-3-trifluoromethyl-4-pyrazolecarboxylic acid Synonym
- 3-(Trifluoromethyl)-5-chloro-1-methyl-1H-pyrazole-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.56 g/mol | CAS Common Chemistry |
| 228.55700000000002 g/mol | RDKit | |
| 228.557 g/mol | RDKit | |
| 229.562 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(Cl)N(N=C1C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=IKGVBNQPAJOSFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-201 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.120000000000005 Ų | RDKit |
| 55.12 Ų | RDKit | |
| LogP | 1.7905 | RDKit |
| 1.7 | chempirical lib | |
| Molar Refractivity | 40.179300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 227.991339708 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
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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 = 228.56 g/mol. Edit any field — others recompute live.
