2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

C26H31N5O5 — CID 45353425

About 2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 45353425) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 45353425
• Molecular Formula: C26H31N5O5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.23
• IUPAC Name: 2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)CN1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccco2)CC1
• InChI: InChI=1S/C26H31N5O5/c1-34-14-8-27-25(32)17-29-9-11-30(12-10-29)18-26(33)31-21(23-7-4-13-35-23)16-20(28-31)24-15-19-5-2-3-6-22(19)36-24/h2-7,13,15,21H,8-12,14,16-18H2,1H3,(H,27,32)
• InChIKey: BPUYVIXGLNQCCN-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 45353425) is 2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccco2)CC1.

What is the InChIKey of 2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?

The InChIKey is BPUYVIXGLNQCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-34-14-8-27-25(32)17-29-9-11-30(12-10-29)18-26(33)31-21(23-7-4-13-35-23)16-20(28-31)24-15-19-5-2-3-6-22(19)36-24/h2-7,13,15,21H,8-12,14,16-18H2,1H3,(H,27,32).

What are the key properties of 2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?

2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 493.56 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 45353425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).