2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide

C22H27N5O3S — CID 43036047

About 2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 43036047) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
• PubChem CID: 43036047
• Molecular Formula: C22H27N5O3S
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.18
• IUPAC Name: 2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)CN1CCN(CC(=O)N2N=C(c3ccco3)CC2c2cccs2)CC1
• InChI: InChI=1S/C22H27N5O3S/c1-2-7-23-21(28)15-25-8-10-26(11-9-25)16-22(29)27-18(20-6-4-13-31-20)14-17(24-27)19-5-3-12-30-19/h2-6,12-13,18H,1,7-11,14-16H2,(H,23,28)
• InChIKey: SUHLBYRLMAQRQX-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 43036047) is 2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide.

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

The canonical SMILES for 2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(CC(=O)N2N=C(c3ccco3)CC2c2cccs2)CC1.

What is the InChIKey of 2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide?

The InChIKey is SUHLBYRLMAQRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-2-7-23-21(28)15-25-8-10-26(11-9-25)16-22(29)27-18(20-6-4-13-31-20)14-17(24-27)19-5-3-12-30-19/h2-6,12-13,18H,1,7-11,14-16H2,(H,23,28).

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

2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 441.56 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 43036047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).