1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide

C27H21ClN4O2 — CID 25003772

About 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide

1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide (PubChem CID 25003772) has the molecular formula C27H21ClN4O2 and a molecular weight of 468.94 g/mol. Its IUPAC name is 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide
• PubChem CID: 25003772
• Molecular Formula: C27H21ClN4O2
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.14
• IUPAC Name: 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide
• SMILES: C=Cc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)cc4cc(-c5ccccc5)oc34)n2)nc1
• InChI: InChI=1S/C27H21ClN4O2/c1-3-18-9-10-25(29-15-18)30-27(33)23-11-17(2)32(31-23)16-21-13-22(28)12-20-14-24(34-26(20)21)19-7-5-4-6-8-19/h3-15H,1,16H2,2H3,(H,29,30,33)
• InChIKey: FQNNEIMIZVUDAM-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide (CID 25003772) is 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide is C=Cc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)cc4cc(-c5ccccc5)oc34)n2)nc1.

What is the InChIKey of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide?

The InChIKey is FQNNEIMIZVUDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O2/c1-3-18-9-10-25(29-15-18)30-27(33)23-11-17(2)32(31-23)16-21-13-22(28)12-20-14-24(34-26(20)21)19-7-5-4-6-8-19/h3-15H,1,16H2,2H3,(H,29,30,33).

What are the key properties of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide?

1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 468.94 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(5-ethenyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 25003772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).