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Molecule
1-Phenyl-5-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid
CAS: 98534-81-7 · C11H7F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98534-81-7
- Molecular Formula
- C11H7F3N2O2
- Molecular Mass
- 256.18 g/mol
Identifiers
CAS Registry Number
98534-81-7
SMILES
O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChI Key
SMPJBTIFNUUWGQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18)
Names and Synonyms
- 1-Phenyl-5-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid Systematic Name
- 1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-(trifluoromethyl)- Synonym
- 1-Phenyl-5-trifluoromethylpyrazole-4-carboxylic acid Synonym
- 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid Synonym
- 1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.18 g/mol | CAS Common Chemistry |
| 256.183 g/mol | RDKit | |
| 257.191 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=NN(C=2C=CC=CC2)C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=SMPJBTIFNUUWGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-134 °C @ Solvent: Hexane, Chloroform | CAS Common Chemistry |
| Name | 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | 2.5893000000000006 | RDKit |
| 2.5893 | RDKit | |
| Molar Refractivity | 55.52530000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 256.045962124 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 256.18 g/mol. Edit any field — others recompute live.
