About 1-(2,4-difluorophenyl)-N-[(2-methylphenyl)methyl]-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-amine
1-(2,4-difluorophenyl)-N-[(2-methylphenyl)methyl]-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-amine (PubChem CID 72546773) has the molecular formula C25H32F2N6
and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-[(2-methylphenyl)methyl]-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-amine.
Molecular Properties
| Compound Name | 1-(2,4-difluorophenyl)-N-[(2-methylphenyl)methyl]-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-amine |
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| PubChem CID | 72546773 |
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| Molecular Formula | C25H32F2N6 |
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| Molecular Weight | 454.57 g/mol |
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| Exact Mass | 454.27 |
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| IUPAC Name | 1-(2,4-difluorophenyl)-N-[(2-methylphenyl)methyl]-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-amine |
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| SMILES | Cc1ccccc1CNc1nn(-c2ccc(F)cc2F)cc1CNCCN1CCN(C)CC1 |
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| InChI | InChI=1S/C25H32F2N6/c1-19-5-3-4-6-20(19)17-29-25-21(16-28-9-10-32-13-11-31(2)12-14-32)18-33(30-25)24-8-7-22(26)15-23(24)27/h3-8,15,18,28H,9-14,16-17H2,1-2H3,(H,29,30) |
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| InChIKey | JXCVUJHBKFWFIK-UHFFFAOYSA-N |
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| XLogP | 3.41 |
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| TPSA | 48.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 454.57 |
| LogP ≤ 5 | 3.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(2,4-difluorophenyl)-N-[(2-methylphenyl)methyl]-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-amine?
The IUPAC name of 1-(2,4-difluorophenyl)-N-[(2-methylphenyl)methyl]-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-amine (CID 72546773) is 1-(2,4-difluorophenyl)-N-[(2-methylphenyl)methyl]-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-amine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-[(2-methylphenyl)methyl]-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-amine?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-[(2-methylphenyl)methyl]-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-amine is Cc1ccccc1CNc1nn(-c2ccc(F)cc2F)cc1CNCCN1CCN(C)CC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-[(2-methylphenyl)methyl]-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-amine?
The InChIKey is JXCVUJHBKFWFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6/c1-19-5-3-4-6-20(19)17-29-25-21(16-28-9-10-32-13-11-31(2)12-14-32)18-33(30-25)24-8-7-22(26)15-23(24)27/h3-8,15,18,28H,9-14,16-17H2,1-2H3,(H,29,30).
What are the key properties of 1-(2,4-difluorophenyl)-N-[(2-methylphenyl)methyl]-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-amine?
1-(2,4-difluorophenyl)-N-[(2-methylphenyl)methyl]-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-amine has a molecular weight of 454.57 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-[(2-methylphenyl)methyl]-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-amine is sourced from PubChem (CID 72546773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).