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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 Weight:
277.67699999999996 g/mol
Names and Synonyms:
7-Chloro-2-(1,1-Dimethylethyl)-5-(Trifluoromethyl)Pyrazolo[1,5-A]Pyrimidine
7-Chloro-2-(1,1-dimethylethyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
Pyrazolo[1,5-a]pyrimidine, 7-chloro-2-(1,1-dimethylethyl)-5-(trifluoromethyl)-
Identifiers:
SMILES:
CC(C)(C)c1cc2nc(C(F)(F)F)cc(Cl)n2n1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
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40
20
0 ppm
| 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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 277.67699999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 277.05935969200004 g/mol | RDKit |
| Heavy | Heavy Atom Count | 18 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 30.19 Ų | RDKit |
| Physical Properties | LogP | 3.6990000000000025 | RDKit |
| molecular_mass | 277.68 g/mol | Legacy Database | |
| cas-canonical-smile | FC(F)(F)C1=NC2=CC(=NN2C(Cl)=C1)C(C)(C)C | Legacy Database | |
| cas-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 | Legacy Database | |
| cas-inchi-key | InChIKey=VYAQQNNHHQAUEL-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 7-Chloro-2-(1,1-dimethylethyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine | Legacy Database | |
| Molar | Molar Refractivity | 61.69900000000003 | RDKit |
