cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+)

C22H16FeN4O2 — CID 164575700

About cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+)

cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+) (PubChem CID 164575700) has the molecular formula C22H16FeN4O2 and a molecular weight of 424.24 g/mol. Its IUPAC name is cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+).

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+)
• PubChem CID: 164575700
• Molecular Formula: C22H16FeN4O2
• Molecular Weight: 424.24 g/mol
• Exact Mass: 424.06
• IUPAC Name: cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+)
• SMILES: O=[N+]([O-])c1ccc(-c2cnn3c(-[c-]4cccc4)ccnc23)cc1.[Fe+2].c1cc[cH-]c1
• InChI: InChI=1S/C17H11N4O2.C5H5.Fe/c22-21(23)14-7-5-12(6-8-14)15-11-19-20-16(9-10-18-17(15)20)13-3-1-2-4-13;1-2-4-5-3-1;/h1-11H;1-5H;/q2*-1;+2
• InChIKey: AHHUIKZVJDQJQY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 73.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.24
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+)?

The IUPAC name of cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+) (CID 164575700) is cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+).

What is the SMILES notation for cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+)?

The canonical SMILES for cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+) is O=[N+]([O-])c1ccc(-c2cnn3c(-[c-]4cccc4)ccnc23)cc1.[Fe+2].c1cc[cH-]c1.

What is the InChIKey of cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+)?

The InChIKey is AHHUIKZVJDQJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N4O2.C5H5.Fe/c22-21(23)14-7-5-12(6-8-14)15-11-19-20-16(9-10-18-17(15)20)13-3-1-2-4-13;1-2-4-5-3-1;/h1-11H;1-5H;/q2*-1;+2.

What are the key properties of cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+)?

cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+) has a molecular weight of 424.24 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+) is sourced from PubChem (CID 164575700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).