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1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid
CAS: 113100-53-1 | C6H5F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113100-53-1
Molecular Formula:
C6H5F3N2O2
Molecular Mass:
194.11 g/mol
Names and Synonyms:
1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid
1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
1-Methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
Identifiers:
SMILES:
Cn1cc(C(=O)O)c(C(F)(F)F)n1
InChI:
InChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
Key Properties
Melting Point
200-201 °C @ Solvent: Hexane, Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.11 g/mol | CAS Common Chemistry |
| 194.11199999999997 g/mol | RDKit | |
| 194.03031206 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(N=C1C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FZNKJQNEJGXCJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-201 °C @ Solvent: Hexane, Ethyl acetate | CAS Common Chemistry |
| Name | 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.120000000000005 Ų | RDKit |
| LogP | 1.1371 | RDKit |
| Molar Refractivity | 35.1693 | RDKit |
