3-amino-5-methyl-1H-pyrazole-4-carbonitrile CAS#: 5453-07-6; ChemWhat Code: 790129
Identification
| Product Name | 3-amino-5-methyl-1H-pyrazole-4-carbonitrile |
| IUPAC Name | 3-amino-5-methyl-1H-pyrazole-4-carbonitrile |
| Molecular Structure |  |
| CAS Registry Number | 5453-07-6 |
| EINECS Number | No data available |
| MDL Number | MFCD00128276 |
| Beilstein Registry Number | No data available |
| Synonyms | 3-amino-5-methyl-1H-pyrazole-4-carbonitrile |
| Molecular Formula | C5H6N4 |
| Molecular Weight | 122.128 |
| InChI | InChI=1S/C5H6N4/c1-3-4(2-6)5(7)9-8-3/h1H3,(H3,7,8,9) |
| InChI Key | CRRHJAMDQMQGKG-UHFFFAOYSA-N |
| Canonical SMILES | Cc1c(c(n[nH]1)N)C#N |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN108727377 | 3-cyanopyrazolopyrimidine [1,5-a] derivative as well as preparation method and application thereof | 2018 |
Physical Data
| Appearance | Off white to light brown solid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | 300.13 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 75.47 |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With hydrazine hydrate In ethanol; water for 1h; Cooling; Reflux; |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302+H312+H332 (98.9%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (98.9%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (98.9%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (98.9%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | 290621 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 122.129 |
| logP | 0.177 |
| HBA | 4 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 78.49 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 3-amino-5-methyl-1H-pyrazole-4-carbonitrile CAS#: 5453-07-6 used as basic raw materials; organic synthesis intermediates. |
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| Watsonnoke Scientific Ltd | https://www.watsonnoke.com/ |
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