About N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 42690463) has the molecular formula C28H40FN5S
and a molecular weight of 497.73 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine.
Molecular Properties
| Compound Name | N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine |
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| PubChem CID | 42690463 |
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| Molecular Formula | C28H40FN5S |
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| Molecular Weight | 497.73 g/mol |
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| Exact Mass | 497.30 |
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| IUPAC Name | N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine |
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| SMILES | CCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(CCC)Cc1sccc1C |
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| InChI | InChI=1S/C28H40FN5S/c1-5-9-26-25(20-32(13-6-2)21-27-22(4)12-18-35-27)28(33-16-14-31(7-3)15-17-33)34(30-26)24-11-8-10-23(29)19-24/h8,10-12,18-19H,5-7,9,13-17,20-21H2,1-4H3 |
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| InChIKey | QWBFZVYKCKTOMZ-UHFFFAOYSA-N |
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| XLogP | 5.89 |
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| TPSA | 27.54 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.73 |
| LogP ≤ 5 | 5.89 |
| 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-propylpyrazol-4-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine (CID 42690463) is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine is CCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(CCC)Cc1sccc1C.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is QWBFZVYKCKTOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN5S/c1-5-9-26-25(20-32(13-6-2)21-27-22(4)12-18-35-27)28(33-16-14-31(7-3)15-17-33)34(30-26)24-11-8-10-23(29)19-24/h8,10-12,18-19H,5-7,9,13-17,20-21H2,1-4H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine?
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 497.73 g/mol, XLogP of 5.89, 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-propylpyrazol-4-yl]methyl]-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 42690463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).