About cyclopenta-1,3-diene;1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;iron(2+)
cyclopenta-1,3-diene;1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;iron(2+) (PubChem CID 156905733) has the molecular formula C25H19F3FeN2S
and a molecular weight of 492.35 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;iron(2+).
Molecular Properties
| Compound Name | cyclopenta-1,3-diene;1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;iron(2+) |
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| PubChem CID | 156905733 |
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| Molecular Formula | C25H19F3FeN2S |
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| Molecular Weight | 492.35 g/mol |
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| Exact Mass | 492.06 |
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| IUPAC Name | cyclopenta-1,3-diene;1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;iron(2+) |
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| SMILES | FC(F)(F)c1cc(-c2cccs2)n(C(c2ccccc2)[c-]2cccc2)n1.[Fe+2].c1cc[cH-]c1 |
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| InChI | InChI=1S/C20H14F3N2S.C5H5.Fe/c21-20(22,23)18-13-16(17-11-6-12-26-17)25(24-18)19(15-9-4-5-10-15)14-7-2-1-3-8-14;1-2-4-5-3-1;/h1-13,19H;1-5H;/q2*-1;+2 |
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| InChIKey | VDHDCFUPKPMDBV-UHFFFAOYSA-N |
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| XLogP | 7.39 |
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| TPSA | 17.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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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 | 492.35 |
| LogP ≤ 5 | 7.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of cyclopenta-1,3-diene;1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;iron(2+) (CID 156905733) is cyclopenta-1,3-diene;1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;iron(2+) is FC(F)(F)c1cc(-c2cccs2)n(C(c2ccccc2)[c-]2cccc2)n1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;iron(2+)?
The InChIKey is VDHDCFUPKPMDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N2S.C5H5.Fe/c21-20(22,23)18-13-16(17-11-6-12-26-17)25(24-18)19(15-9-4-5-10-15)14-7-2-1-3-8-14;1-2-4-5-3-1;/h1-13,19H;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;iron(2+)?
cyclopenta-1,3-diene;1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;iron(2+) has a molecular weight of 492.35 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;iron(2+) is sourced from PubChem (CID 156905733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).