About N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide (PubChem CID 46078984) has the molecular formula C30H40FN5O2
and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide.
Molecular Properties
| Compound Name | N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide |
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| PubChem CID | 46078984 |
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| Molecular Formula | C30H40FN5O2 |
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| Molecular Weight | 521.68 g/mol |
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| Exact Mass | 521.32 |
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| IUPAC Name | N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide |
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| SMILES | CCN1CCN(c2c(CN(CC(C)C)C(=O)COCc3ccccc3)c(C)nn2-c2cccc(F)c2)CC1 |
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| InChI | InChI=1S/C30H40FN5O2/c1-5-33-14-16-34(17-15-33)30-28(24(4)32-36(30)27-13-9-12-26(31)18-27)20-35(19-23(2)3)29(37)22-38-21-25-10-7-6-8-11-25/h6-13,18,23H,5,14-17,19-22H2,1-4H3 |
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| InChIKey | GIZSFGUAQXZLEB-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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| TPSA | 53.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.68 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide (CID 46078984) is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide is CCN1CCN(c2c(CN(CC(C)C)C(=O)COCc3ccccc3)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide?
The InChIKey is GIZSFGUAQXZLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O2/c1-5-33-14-16-34(17-15-33)30-28(24(4)32-36(30)27-13-9-12-26(31)18-27)20-35(19-23(2)3)29(37)22-38-21-25-10-7-6-8-11-25/h6-13,18,23H,5,14-17,19-22H2,1-4H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide?
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide has a molecular weight of 521.68 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide is sourced from PubChem (CID 46078984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).