Back to Search
Molecule
4H-Pyrazolo[3,4-D]Pyrimidin-4-Amine
CAS: 20289-44-5 · C5H5N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20289-44-5
- Molecular Formula
- C5H5N5
- Molecular Mass
- 135.13 g/mol
Identifiers
CAS Registry Number
20289-44-5
SMILES
NC1N=CN=C2N=NC=C21
InChI Key
VAOHIJMLMILFFA-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2,4H,6H2
Names and Synonyms
- 4H-Pyrazolo[3,4-D]Pyrimidin-4-Amine Synonym
- 4H-Pyrazolo[3,4-d]pyrimidin-4-amine Synonym
- 4H-Pyrazolo[3,4-d]pyrimidine, 4-amino- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| Canonical SMILES | N1=NC2=NC=NC(N)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2,4H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VAOHIJMLMILFFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4H-Pyrazolo[3,4-d]pyrimidin-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 75.46 Ų | RDKit |
| LogP | 0.061299999999999966 | RDKit |
| 0.0613 | RDKit | |
| Molar Refractivity | 36.8414 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 135.05449516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 135.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5N5.
