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Molecule
1H-Pyrazolo[3,4-B]Pyridine-5-Carboxylic Acid
CAS: 952182-02-4 · C7H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 952182-02-4
- Molecular Formula
- C7H5N3O2
- Molecular Mass
- 163.14 g/mol
Identifiers
CAS Registry Number
952182-02-4
SMILES
O=C(O)c1cnc2[nH]ncc2c1
InChI Key
DRCBQOFOFJGWGA-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O2/c11-7(12)5-1-4-3-9-10-6(4)8-2-5/h1-3H,(H,11,12)(H,8,9,10)
Names and Synonyms
- 1H-Pyrazolo[3,4-B]Pyridine-5-Carboxylic Acid Systematic Name
- 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic acid Synonym
- 2H-Pyrazolo[3,4-b]pyridine-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.14 g/mol | CAS Common Chemistry |
| 163.13600000000002 g/mol | RDKit | |
| 163.136 g/mol | RDKit | |
| 164.144 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=NC=2NN=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O2/c11-7(12)5-1-4-3-9-10-6(4)8-2-5/h1-3H,(H,11,12)(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DRCBQOFOFJGWGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.86999999999999 Ų | RDKit |
| 78.87 Ų | RDKit | |
| 74.02 Ų | chempirical lib | |
| LogP | 0.6560999999999998 | RDKit |
| 0.6561 | RDKit | |
| Molar Refractivity | 40.848 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 163.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5N3O2.
