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Molecule
5-Bromo-1H-Pyrazolo[3,4-B]Pyridin-3-Amine
CAS: 405224-24-0 · C6H5BrN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 405224-24-0
- Molecular Formula
- C6H5BrN4
- Molecular Mass
- 213.04 g/mol
Identifiers
CAS Registry Number
405224-24-0
SMILES
Nc1[nH]nc2ncc(Br)cc12
InChI Key
SSNUTEUZXZIYTB-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrN4/c7-3-1-4-5(8)10-11-6(4)9-2-3/h1-2H,(H3,8,9,10,11)
Names and Synonyms
- 5-Bromo-1H-Pyrazolo[3,4-B]Pyridin-3-Amine Systematic Name
- 1H-Pyrazolo[3,4-b]pyridin-3-amine, 5-bromo- Synonym
- 5-Bromo-1H-pyrazolo[3,4-b]pyridin-3-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.04 g/mol | CAS Common Chemistry |
| 213.03799999999998 g/mol | RDKit | |
| 213.038 g/mol | RDKit | |
| 214.046 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=NC=2NN=C(N)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrN4/c7-3-1-4-5(8)10-11-6(4)9-2-3/h1-2H,(H3,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SSNUTEUZXZIYTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-1H-pyrazolo[3,4-b]pyridin-3-amine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.59 Ų | RDKit |
| 62.74 Ų | chempirical lib | |
| LogP | 1.3025999999999998 | RDKit |
| 1.3026 | RDKit | |
| Molar Refractivity | 46.001099999999994 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.96975826 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
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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.
External Resources
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MW = 213.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrN4.
