Back to Search
Molecule
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
Identifiers
CAS Registry Number
113100-53-1
SMILES
Cn1cc(C(=O)O)c(C(F)(F)F)n1
InChI Key
FZNKJQNEJGXCJH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
Names and Synonyms
- 1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid Systematic Name
- 1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)- Synonym
- 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid Synonym
- 1-Methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid Synonym
- 3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.11 g/mol | CAS Common Chemistry |
| 194.11199999999997 g/mol | RDKit | |
| 194.112 g/mol | RDKit | |
| 195.12 g/mol | chempirical lib | |
| 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 |
| 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 | 1.1371 | RDKit |
| 1.08 | chempirical lib | |
| Molar Refractivity | 35.1693 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 194.03031206 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 194.11 g/mol. Edit any field — others recompute live.
