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Molecule
Pyrazolo[1,5-A]Pyridine-3-Carboxylic Acid
CAS: 16205-46-2 · C8H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16205-46-2
- Molecular Formula
- C8H6N2O2
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
16205-46-2
SMILES
O=C(O)c1cnn2ccccc12
InChI Key
HRSDPDBQVZHCRC-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c11-8(12)6-5-9-10-4-2-1-3-7(6)10/h1-5H,(H,11,12)
Names and Synonyms
- Pyrazolo[1,5-A]Pyridine-3-Carboxylic Acid Synonym
- Pyrazolo[1,5-a]pyridine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.148 g/mol | RDKit | |
| 163.156 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=NN2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c11-8(12)6-5-9-10-4-2-1-3-7(6)10/h1-5H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HRSDPDBQVZHCRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217-219 °C | CAS Common Chemistry |
| Name | Pyrazolo[1,5-a]pyridine-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.599999999999994 Ų | RDKit |
| 54.6 Ų | RDKit | |
| LogP | 1.0325 | RDKit |
| Molar Refractivity | 42.15130000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 162.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O2.
