5-bromo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide

C22H14BrN5O3S — CID 136605513

About 5-bromo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide

5-bromo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide (PubChem CID 136605513) has the molecular formula C22H14BrN5O3S and a molecular weight of 508.36 g/mol. Its IUPAC name is 5-bromo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide
• PubChem CID: 136605513
• Molecular Formula: C22H14BrN5O3S
• Molecular Weight: 508.36 g/mol
• Exact Mass: 507.00
• IUPAC Name: 5-bromo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide
• SMILES: O=C(Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1ccc(Br)o1
• InChI: InChI=1S/C22H14BrN5O3S/c23-18-9-8-16(31-18)21(30)25-19-11-15(17-7-4-10-32-17)27-28(19)22-24-14(12-20(29)26-22)13-5-2-1-3-6-13/h1-12H,(H,25,30)(H,24,26,29)
• InChIKey: LFNGAPMAPYQEJG-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.36
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-bromo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide (CID 136605513) is 5-bromo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-bromo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide is O=C(Nc1cc(-c2cccs2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1ccc(Br)o1.

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

The InChIKey is LFNGAPMAPYQEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN5O3S/c23-18-9-8-16(31-18)21(30)25-19-11-15(17-7-4-10-32-17)27-28(19)22-24-14(12-20(29)26-22)13-5-2-1-3-6-13/h1-12H,(H,25,30)(H,24,26,29).

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

5-bromo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide has a molecular weight of 508.36 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 136605513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).