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

C28H20N4O2 — CID 3313137

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

3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 3313137) has the molecular formula C28H20N4O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
• PubChem CID: 3313137
• Molecular Formula: C28H20N4O2
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.16
• IUPAC Name: 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
• SMILES: Cc1cccc(NC(=O)C(C#N)=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c1
• InChI: InChI=1S/C28H20N4O2/c1-19-8-7-10-23(14-19)30-28(33)21(17-29)15-22-18-32(24-11-3-2-4-12-24)31-27(22)26-16-20-9-5-6-13-25(20)34-26/h2-16,18H,1H3,(H,30,33)
• InChIKey: CBCORXJUMJFYDP-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 83.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3-methylphenyl)prop-2-enamide?

The IUPAC name of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 3313137) is 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

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

The canonical SMILES for 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)C(C#N)=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c1.

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

The InChIKey is CBCORXJUMJFYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O2/c1-19-8-7-10-23(14-19)30-28(33)21(17-29)15-22-18-32(24-11-3-2-4-12-24)31-27(22)26-16-20-9-5-6-13-25(20)34-26/h2-16,18H,1H3,(H,30,33).

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

3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 444.49 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 3313137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).