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Molecule
1,5-Dihydro-1-Phenyl-4H-Pyrazolo[3,4-D]Pyrimidin-4-One
CAS: 21314-17-0 · C11H8N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21314-17-0
- Molecular Formula
- C11H8N4O
- Molecular Mass
- 212.21 g/mol
Identifiers
CAS Registry Number
21314-17-0
SMILES
Oc1ncnc2c1cnn2-c1ccccc1
InChI Key
GDZQGHGCKKWNAC-UHFFFAOYSA-N
InChI
InChI=1S/C11H8N4O/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)
Names and Synonyms
- 1,5-Dihydro-1-Phenyl-4H-Pyrazolo[3,4-D]Pyrimidin-4-One Synonym
- 4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-1-phenyl- Synonym
- 1H-Pyrazolo[3,4-d]pyrimidin-4-ol, 1-phenyl- Synonym
- 1,5-Dihydro-1-phenyl-4H-pyrazolo[3,4-d]pyrimidin-4-one Synonym
- 1-Phenylallopurinol Synonym
- 4-Hydroxy-1-phenylpyrazolo[3,4-d]pyrimidine Synonym
- NSC 3954 Synonym
- 1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol Synonym
- 1-Phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one Synonym
- 1-Phenyl-1H-Pyrazolo[3,4-d]pyrimidine-4-ol Synonym
- 1-Phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.21 g/mol | CAS Common Chemistry |
| 212.21200000000002 g/mol | RDKit | |
| 212.212 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC2=C1C=NN2C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8N4O/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h1-7H,(H,12,13,16) | CAS Common Chemistry |
| InChI Key | InChIKey=GDZQGHGCKKWNAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 299 °C | CAS Common Chemistry |
| Name | 1,5-Dihydro-1-phenyl-4H-pyrazolo[3,4-d]pyrimidin-4-one | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 63.830000000000005 Ų | RDKit |
| 63.83 Ų | RDKit | |
| 60.32 Ų | chempirical lib | |
| LogP | 1.5211 | RDKit |
| Molar Refractivity | 58.324800000000025 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.069810876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 212.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H8N4O.
