4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide

C30H26N4O3 — CID 46535578

About 4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 46535578) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
• PubChem CID: 46535578
• Molecular Formula: C30H26N4O3
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.20
• IUPAC Name: 4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
• InChI: InChI=1S/C30H26N4O3/c1-33(2)30(36)22-14-12-21(13-15-22)19-31-28(35)17-16-24-20-34(25-9-4-3-5-10-25)32-29(24)27-18-23-8-6-7-11-26(23)37-27/h3-18,20H,19H2,1-2H3,(H,31,35)/b17-16+
• InChIKey: KVMHHRMNHJCJDV-WUKNDPDISA-N
• XLogP: 5.32
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide (CID 46535578) is 4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1.

What is the InChIKey of 4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide?

The InChIKey is KVMHHRMNHJCJDV-WUKNDPDISA-N. The full InChI is InChI=1S/C30H26N4O3/c1-33(2)30(36)22-14-12-21(13-15-22)19-31-28(35)17-16-24-20-34(25-9-4-3-5-10-25)32-29(24)27-18-23-8-6-7-11-26(23)37-27/h3-18,20H,19H2,1-2H3,(H,31,35)/b17-16+.

What are the key properties of 4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide?

4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 490.56 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 46535578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).