About N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide
N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide (PubChem CID 142168727) has the molecular formula C26H33N5O
and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide.
Molecular Properties
| Compound Name | N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide |
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| PubChem CID | 142168727 |
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| Molecular Formula | C26H33N5O |
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| Molecular Weight | 431.58 g/mol |
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| Exact Mass | 431.27 |
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| IUPAC Name | N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide |
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| SMILES | C=CCCNc1n[nH]c(-c2cccc(C)c2)c1-c1ccc(N(C)CC)c(N(C=O)CC)c1 |
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| InChI | InChI=1S/C26H33N5O/c1-6-9-15-27-26-24(25(28-29-26)21-12-10-11-19(4)16-21)20-13-14-22(30(5)7-2)23(17-20)31(8-3)18-32/h6,10-14,16-18H,1,7-9,15H2,2-5H3,(H2,27,28,29) |
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| InChIKey | ZHWGLGJYWWLGDX-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 64.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 431.58 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide?
The IUPAC name of N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide (CID 142168727) is N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide.
What is the SMILES notation for N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide?
The canonical SMILES for N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide is C=CCCNc1n[nH]c(-c2cccc(C)c2)c1-c1ccc(N(C)CC)c(N(C=O)CC)c1.
What is the InChIKey of N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide?
The InChIKey is ZHWGLGJYWWLGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-6-9-15-27-26-24(25(28-29-26)21-12-10-11-19(4)16-21)20-13-14-22(30(5)7-2)23(17-20)31(8-3)18-32/h6,10-14,16-18H,1,7-9,15H2,2-5H3,(H2,27,28,29).
What are the key properties of N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide?
N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide has a molecular weight of 431.58 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide is sourced from PubChem (CID 142168727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).