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Molecule
7-Chloro-2-(1,1-Dimethylethyl)-5-(Trifluoromethyl)Pyrazolo[1,5-A]Pyrimidine
CAS: 175203-38-0 · C11H11ClF3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175203-38-0
- Molecular Formula
- C11H11ClF3N3
- Molecular Mass
- 277.68 g/mol
Identifiers
CAS Registry Number
175203-38-0
SMILES
CC(C)(C)c1cc2nc(C(F)(F)F)cc(Cl)n2n1
InChI Key
VYAQQNNHHQAUEL-UHFFFAOYSA-N
InChI
InChI=1S/C11H11ClF3N3/c1-10(2,3)6-5-9-16-7(11(13,14)15)4-8(12)18(9)17-6/h4-5H,1-3H3
Names and Synonyms
- 7-Chloro-2-(1,1-Dimethylethyl)-5-(Trifluoromethyl)Pyrazolo[1,5-A]Pyrimidine Systematic Name
- Pyrazolo[1,5-a]pyrimidine, 7-chloro-2-(1,1-dimethylethyl)-5-(trifluoromethyl)- Synonym
- 7-Chloro-2-(1,1-dimethylethyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.68 g/mol | CAS Common Chemistry |
| 277.67699999999996 g/mol | RDKit | |
| 277.677 g/mol | RDKit | |
| 278.682 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=NC2=CC(=NN2C(Cl)=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11ClF3N3/c1-10(2,3)6-5-9-16-7(11(13,14)15)4-8(12)18(9)17-6/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VYAQQNNHHQAUEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Chloro-2-(1,1-dimethylethyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.19 Ų | RDKit |
| LogP | 3.6990000000000025 | RDKit |
| 3.699 | RDKit | |
| Molar Refractivity | 61.69900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 277.05935969200004 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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| 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 = 277.68 g/mol. Edit any field — others recompute live.
