N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide

C24H16IN5O3 — CID 136615235

About N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide

N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide (PubChem CID 136615235) has the molecular formula C24H16IN5O3 and a molecular weight of 549.33 g/mol. Its IUPAC name is N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide.

Molecular Properties

• Compound Name: N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide
• PubChem CID: 136615235
• Molecular Formula: C24H16IN5O3
• Molecular Weight: 549.33 g/mol
• Exact Mass: 549.03
• IUPAC Name: N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide
• SMILES: O=C(Nc1cc(-c2ccco2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1ccccc1I
• InChI: InChI=1S/C24H16IN5O3/c25-17-10-5-4-9-16(17)23(32)27-21-13-19(20-11-6-12-33-20)29-30(21)24-26-18(14-22(31)28-24)15-7-2-1-3-8-15/h1-14H,(H,27,32)(H,26,28,31)
• InChIKey: ZOEWGACTURZESC-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.33
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide?

The IUPAC name of N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide (CID 136615235) is N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide.

What is the SMILES notation for N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide?

The canonical SMILES for N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide is O=C(Nc1cc(-c2ccco2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1ccccc1I.

What is the InChIKey of N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide?

The InChIKey is ZOEWGACTURZESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16IN5O3/c25-17-10-5-4-9-16(17)23(32)27-21-13-19(20-11-6-12-33-20)29-30(21)24-26-18(14-22(31)28-24)15-7-2-1-3-8-15/h1-14H,(H,27,32)(H,26,28,31).

What are the key properties of N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide?

N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide has a molecular weight of 549.33 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-iodobenzamide is sourced from PubChem (CID 136615235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).