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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 Weight:
135.13 g/mol
Names and Synonyms:
4H-Pyrazolo[3,4-D]Pyrimidin-4-Amine
4H-Pyrazolo[3,4-d]pyrimidin-4-amine
4H-Pyrazolo[3,4-d]pyrimidine, 4-amino-
Identifiers:
SMILES:
NC1N=CN=C2N=NC=C21
InChI:
InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2,4H,6H2
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
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 75.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.061299999999999966 | RDKit |
| molecular_mass | 135.13 g/mol | Legacy Database |
| cas-canonical-smile | N1=NC2=NC=NC(N)C2=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2,4H,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VAOHIJMLMILFFA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4H-Pyrazolo[3,4-d]pyrimidin-4-amine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.8414 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.13 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.05449516 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
