3-Methyl-6-oxo-1-phenyl-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile CAS#: 52217-38-6; ChemWhat Code: 1490352
Identification
| Product Name | 3-Methyl-6-oxo-1-phenyl-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile |
| IUPAC Name | 3-methyl-6-oxo-1-phenyl-7H-pyrazolo[3,4-b]pyridine-5-carbonitrile |
| Molecular Structure | ![Structure of 3-Methyl-6-oxo-1-phenyl-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile CAS 52217-38-6](https://www.chemwhat.com/wp-content/uploads/2024/11/Structure-of-3-Methyl-6-oxo-1-phenyl-67-dihydro-1H-pyrazolo34-bpyridine-5-carbonitrile-CAS-52217-38-6.png) |
| CAS Registry Number | 52217-38-6 |
| EINECS Number | No data available |
| MDL Number | MFCD11890435 |
| Beilstein Registry Number | No data available |
| Synonyms | 6,7-dihydro-3-methyl-6-oxo-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile |
| Molecular Formula | C14H10N4O |
| Molecular Weight | 250.26 |
| InChI | InChI=1S/C14H10N4O/c1-9-12-7-10(8-15)14(19)16-13(12)18(17-9)11-5-3-2-4-6-11/h2-7H,1H3,(H,16,19) |
| InChI Key | ZLQQCJLXBVVVMR-UHFFFAOYSA-N |
| Canonical SMILES | Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)cc12 |
| Patent Information |
| No data available |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 190 | ethanol |
| 306 – 308 | acetic acid |
| 316 |
| Boiling Point, °C |
| 251 |
| 250 – 252 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 1.14 | 4 | 25 |
| 1.2 | 4 | -190 |
| 1.24 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Stability constant of the complex with … | CCl4 | 24.9 | 4-Fluorophenol |
| Stability constant of the complex with … | aq. HNO3 | 25 | AgNO3 |
| Enthalpy of association | acetonitrile | 25 | iodine |
| NMR spectrum of the complex | CDCl3 | Cu(2,4-dichloro-benzoate)2 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 500 |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | 126 |
| Chemical shifts | 1H | CDCl3 | |
| Chemical shifts | 1H | trifluoroacetic acid |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands | KBr | 3340 – 1710 cm**(-1) |
| Bands | KBr | 3600 – 1663 cm**(-1)3600 – 1663 cm**(-1) |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Absorption maxima | ethanol | 264, 315 | 23988, 8511 |
Route of Synthesis (ROS)
![Route of Synthesis (ROS) of 3-Methyl-6-oxo-1-phenyl-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile CAS 52217-38-6](https://www.chemwhat.com/wp-content/uploads/2024/11/Route-of-Synthesis-ROS-of-3-Methyl-6-oxo-1-phenyl-67-dihydro-1H-pyrazolo34-bpyridine-5-carbonitrile-CAS-52217-38-6.png)
| Conditions | Yield |
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 4h; | 85% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 250.26 |
| logP | 1.894 |
| HBA | 5 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 70.71 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| It is a derivative of edaravone and is often used as a pharmaceutical intermediate. |
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