N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide

C23H17ClFN3O5S — CID 5077481

About N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide

N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide (PubChem CID 5077481) has the molecular formula C23H17ClFN3O5S and a molecular weight of 501.92 g/mol. Its IUPAC name is N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide
• PubChem CID: 5077481
• Molecular Formula: C23H17ClFN3O5S
• Molecular Weight: 501.92 g/mol
• Exact Mass: 501.06
• IUPAC Name: N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide
• SMILES: CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)N(c4ccc(F)c(Cl)c4)N=C3C)o2)cc1
• InChI: InChI=1S/C23H17ClFN3O5S/c1-13-19(23(30)28(26-13)16-5-9-21(25)20(24)11-16)12-17-6-10-22(33-17)15-3-7-18(8-4-15)34(31,32)27-14(2)29/h3-12H,1-2H3,(H,27,29)
• InChIKey: BIGHWRGDSCIPPB-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 109.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.92
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide?

The IUPAC name of N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide (CID 5077481) is N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide.

What is the SMILES notation for N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide?

The canonical SMILES for N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)N(c4ccc(F)c(Cl)c4)N=C3C)o2)cc1.

What is the InChIKey of N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide?

The InChIKey is BIGHWRGDSCIPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O5S/c1-13-19(23(30)28(26-13)16-5-9-21(25)20(24)11-16)12-17-6-10-22(33-17)15-3-7-18(8-4-15)34(31,32)27-14(2)29/h3-12H,1-2H3,(H,27,29).

What are the key properties of N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide?

N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide has a molecular weight of 501.92 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[[1-(3-chloro-4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 5077481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).