4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+)

C25H19F3FeN2S — CID 156631138

About 4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+)

4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+) (PubChem CID 156631138) has the molecular formula C25H19F3FeN2S and a molecular weight of 492.35 g/mol. Its IUPAC name is 4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

• Compound Name: 4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+)
• PubChem CID: 156631138
• Molecular Formula: C25H19F3FeN2S
• Molecular Weight: 492.35 g/mol
• Exact Mass: 492.06
• IUPAC Name: 4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+)
• SMILES: FC(F)(F)c1nn(-[c-]2cccc2)c(-c2cccs2)c1Cc1ccccc1.[Fe+2].c1cc[cH-]c1
• InChI: InChI=1S/C20H14F3N2S.C5H5.Fe/c21-20(22,23)19-16(13-14-7-2-1-3-8-14)18(17-11-6-12-26-17)25(24-19)15-9-4-5-10-15;1-2-4-5-3-1;/h1-12H,13H2;1-5H;/q2*-1;+2
• InChIKey: GNKBYOZWWZBTMC-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.35
LogP ≤ 5	7.33
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'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+)?

The IUPAC name of 4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+) (CID 156631138) is 4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+).

What is the SMILES notation for 4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+)?

The canonical SMILES for 4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+) is FC(F)(F)c1nn(-[c-]2cccc2)c(-c2cccs2)c1Cc1ccccc1.[Fe+2].c1cc[cH-]c1.

What is the InChIKey of 4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+)?

The InChIKey is GNKBYOZWWZBTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N2S.C5H5.Fe/c21-20(22,23)19-16(13-14-7-2-1-3-8-14)18(17-11-6-12-26-17)25(24-19)15-9-4-5-10-15;1-2-4-5-3-1;/h1-12H,13H2;1-5H;/q2*-1;+2.

What are the key properties of 4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+)?

4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 492.35 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-1-cyclopenta-2,4-dien-1-yl-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 156631138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).