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Molecule
1-(4-Nitrophenyl)-5-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid
CAS: 142818-03-9 · C11H6F3N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 142818-03-9
- Molecular Formula
- C11H6F3N3O4
- Molecular Mass
- 301.18 g/mol
Identifiers
CAS Registry Number
142818-03-9
SMILES
O=C(O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChI Key
FGHNILTUXGDLKS-UHFFFAOYSA-N
InChI
InChI=1S/C11H6F3N3O4/c12-11(13,14)9-8(10(18)19)5-15-16(9)6-1-3-7(4-2-6)17(20)21/h1-5H,(H,18,19)
Names and Synonyms
- 1-(4-Nitrophenyl)-5-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid Systematic Name
- 1H-Pyrazole-4-carboxylic acid, 1-(4-nitrophenyl)-5-(trifluoromethyl)- Synonym
- 1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.18 g/mol | CAS Common Chemistry |
| 302.188 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=NN(C2=CC=C(C=C2)N(=O)=O)C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H6F3N3O4/c12-11(13,14)9-8(10(18)19)5-15-16(9)6-1-3-7(4-2-6)17(20)21/h1-5H,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=FGHNILTUXGDLKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.25999999999999 Ų | RDKit |
| 98.26 Ų | RDKit | |
| 99.96 Ų | chempirical lib | |
| LogP | 2.4975000000000005 | RDKit |
| 2.4975 | RDKit | |
| Molar Refractivity | 62.179700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 301.03104033200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 301.18 g/mol. Edit any field — others recompute live.
