3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione

C22H23ClN4O4 — CID 3940835

About 3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione

3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione (PubChem CID 3940835) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione
• PubChem CID: 3940835
• Molecular Formula: C22H23ClN4O4
• Molecular Weight: 442.90 g/mol
• Exact Mass: 442.14
• IUPAC Name: 3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione
• SMILES: CCC1(CC)NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)C1=O
• InChI: InChI=1S/C22H23ClN4O4/c1-3-22(4-2)20(29)26(21(30)24-22)13-19(28)27-17(18-6-5-11-31-18)12-16(25-27)14-7-9-15(23)10-8-14/h5-11,17H,3-4,12-13H2,1-2H3,(H,24,30)
• InChIKey: WWJWRLOVZFUTEX-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.90
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione?

The IUPAC name of 3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione (CID 3940835) is 3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione?

The canonical SMILES for 3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione is CCC1(CC)NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)C1=O.

What is the InChIKey of 3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione?

The InChIKey is WWJWRLOVZFUTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-3-22(4-2)20(29)26(21(30)24-22)13-19(28)27-17(18-6-5-11-31-18)12-16(25-27)14-7-9-15(23)10-8-14/h5-11,17H,3-4,12-13H2,1-2H3,(H,24,30).

What are the key properties of 3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione?

3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione has a molecular weight of 442.90 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione is sourced from PubChem (CID 3940835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).