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1H-Pyrazolo[3,4-B]Pyridine-5-Carboxylic Acid
CAS: 952182-02-4 | C7H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
952182-02-4
Molecular Formula:
C7H5N3O2
Molecular Mass:
163.14 g/mol
Names and Synonyms:
1H-Pyrazolo[3,4-B]Pyridine-5-Carboxylic Acid
1H-Pyrazolo[3,4-b]pyridine-5-carboxylic acid
2H-Pyrazolo[3,4-b]pyridine-5-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cnc2[nH]ncc2c1
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)
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
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.14 g/mol | CAS Common Chemistry |
| 163.13600000000002 g/mol | RDKit | |
| 163.0381764 g/mol | RDKit | |
| 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 |
| LogP | 0.6560999999999998 | RDKit |
| Molar Refractivity | 40.848 | RDKit |
