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

C24H15N5O2S — CID 3273292

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

3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 3273292) has the molecular formula C24H15N5O2S and a molecular weight of 437.48 g/mol. Its IUPAC name is 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 3273292
• Molecular Formula: C24H15N5O2S
• Molecular Weight: 437.48 g/mol
• Exact Mass: 437.09
• IUPAC Name: 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
• SMILES: N#CC(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C(=O)Nc1nccs1
• InChI: InChI=1S/C24H15N5O2S/c25-14-17(23(30)27-24-26-10-11-32-24)12-18-15-29(19-7-2-1-3-8-19)28-22(18)21-13-16-6-4-5-9-20(16)31-21/h1-13,15H,(H,26,27,30)
• InChIKey: YEGWNQLOFOAAFW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 96.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 3273292) is 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is N#CC(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C(=O)Nc1nccs1.

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

The InChIKey is YEGWNQLOFOAAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N5O2S/c25-14-17(23(30)27-24-26-10-11-32-24)12-18-15-29(19-7-2-1-3-8-19)28-22(18)21-13-16-6-4-5-9-20(16)31-21/h1-13,15H,(H,26,27,30).

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

3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 437.48 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 3273292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).