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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 Mass:
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 135.05449516 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 36.8414 | RDKit |
