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Molecule
Pyrazolo[1,5-A]Pyridine-3-Carboxylic Acid, 5-Bromo-, Ethyl Ester
CAS: 885276-93-7 · C10H9BrN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 885276-93-7
- Molecular Formula
- C10H9BrN2O2
- Molecular Mass
- 269.10 g/mol
Identifiers
CAS Registry Number
885276-93-7
SMILES
CCOC(=O)c1cnn2ccc(Br)cc12
InChI Key
LJKZKCQPVABNLG-UHFFFAOYSA-N
InChI
InChI=1S/C10H9BrN2O2/c1-2-15-10(14)8-6-12-13-4-3-7(11)5-9(8)13/h3-6H,2H2,1H3
Names and Synonyms
- Pyrazolo[1,5-A]Pyridine-3-Carboxylic Acid, 5-Bromo-, Ethyl Ester Systematic Name
- Pyrazolo[1,5-a]pyridine-3-carboxylic acid, 5-bromo-, ethyl ester Synonym
- Ethyl 5-bromopyrazolo[1,5-a]pyridine-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.10 g/mol | CAS Common Chemistry |
| 269.098 g/mol | RDKit | |
| 270.106 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1C=NN2C=CC(Br)=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9BrN2O2/c1-2-15-10(14)8-6-12-13-4-3-7(11)5-9(8)13/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LJKZKCQPVABNLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyrazolo[1,5-a]pyridine-3-carboxylic acid, 5-bromo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.599999999999994 Ų | RDKit |
| 43.6 Ų | RDKit | |
| LogP | 2.2735000000000003 | RDKit |
| 2.2735 | RDKit | |
| Molar Refractivity | 58.848500000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 267.98473962800006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
|---|
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 = 269.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9BrN2O2.
