3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

C29H22N4O3 — CID 4671919

About 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 4671919) has the molecular formula C29H22N4O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 4671919
• Molecular Formula: C29H22N4O3
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.17
• IUPAC Name: 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)C(C#N)=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
• InChI: InChI=1S/C29H22N4O3/c1-2-35-25-14-12-23(13-15-25)31-29(34)21(18-30)16-22-19-33(24-9-4-3-5-10-24)32-28(22)27-17-20-8-6-7-11-26(20)36-27/h3-17,19H,2H2,1H3,(H,31,34)
• InChIKey: RRQWKYVQCFVWCU-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 93.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 4671919) is 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

What is the SMILES notation for 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The canonical SMILES for 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)C(C#N)=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1.

What is the InChIKey of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The InChIKey is RRQWKYVQCFVWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3/c1-2-35-25-14-12-23(13-15-25)31-29(34)21(18-30)16-22-19-33(24-9-4-3-5-10-24)32-28(22)27-17-20-8-6-7-11-26(20)36-27/h3-17,19H,2H2,1H3,(H,31,34).

What are the key properties of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 474.52 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4671919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).