About ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 177233814) has the molecular formula C27H35N7O
and a molecular weight of 473.63 g/mol. Its IUPAC name is ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.
Molecular Properties
| Compound Name | ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile |
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| PubChem CID | 177233814 |
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| Molecular Formula | C27H35N7O |
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| Molecular Weight | 473.63 g/mol |
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| Exact Mass | 473.29 |
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| IUPAC Name | ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile |
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| SMILES | C#CCCCNCCCOc1cccc(CCC)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.CC |
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| InChI | InChI=1S/C25H29N7O.C2H6/c1-3-5-6-12-27-13-8-14-33-22-11-7-10-19(9-4-2)25(22)21-15-23(32-31-21)30-24-18-28-20(16-26)17-29-24;1-2/h1,7,10-11,15,17-18,27H,4-6,8-9,12-14H2,2H3,(H2,29,30,31,32);1-2H3 |
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| InChIKey | LYOTWKWLYMBCSW-UHFFFAOYSA-N |
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| XLogP | 5.23 |
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| TPSA | 111.54 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 473.63 |
| LogP ≤ 5 | 5.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 177233814) is ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is C#CCCCNCCCOc1cccc(CCC)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.CC.
What is the InChIKey of ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is LYOTWKWLYMBCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O.C2H6/c1-3-5-6-12-27-13-8-14-33-22-11-7-10-19(9-4-2)25(22)21-15-23(32-31-21)30-24-18-28-20(16-26)17-29-24;1-2/h1,7,10-11,15,17-18,27H,4-6,8-9,12-14H2,2H3,(H2,29,30,31,32);1-2H3.
What are the key properties of ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 473.63 g/mol, XLogP of 5.23, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[[5-[2-[3-(pent-4-ynylamino)propoxy]-6-propylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 177233814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).