About 3-[4-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile
3-[4-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile (PubChem CID 38358738) has the molecular formula C26H30FN5OS
and a molecular weight of 479.63 g/mol. Its IUPAC name is 3-[4-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile.
Molecular Properties
| Compound Name | 3-[4-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile |
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| PubChem CID | 38358738 |
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| Molecular Formula | C26H30FN5OS |
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| Molecular Weight | 479.63 g/mol |
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| Exact Mass | 479.22 |
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| IUPAC Name | 3-[4-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile |
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| SMILES | Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(Cc2ccc(-c3ccccc3F)s2)CC1 |
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| InChI | InChI=1S/C26H30FN5OS/c1-19-22(20(2)32(29-19)13-5-12-28)9-11-26(33)31-16-14-30(15-17-31)18-21-8-10-25(34-21)23-6-3-4-7-24(23)27/h3-4,6-8,10H,5,9,11,13-18H2,1-2H3 |
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| InChIKey | VLOSSZFJFMVVQD-UHFFFAOYSA-N |
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| XLogP | 4.56 |
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| TPSA | 65.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 479.63 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile (CID 38358738) is 3-[4-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile is Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(Cc2ccc(-c3ccccc3F)s2)CC1.
What is the InChIKey of 3-[4-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile?
The InChIKey is VLOSSZFJFMVVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5OS/c1-19-22(20(2)32(29-19)13-5-12-28)9-11-26(33)31-16-14-30(15-17-31)18-21-8-10-25(34-21)23-6-3-4-7-24(23)27/h3-4,6-8,10H,5,9,11,13-18H2,1-2H3.
What are the key properties of 3-[4-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile?
3-[4-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile has a molecular weight of 479.63 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 38358738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).