2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one

C20H20FN3O3S — CID 142223409

About 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one

2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 142223409) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one
• PubChem CID: 142223409
• Molecular Formula: C20H20FN3O3S
• Molecular Weight: 401.46 g/mol
• Exact Mass: 401.12
• IUPAC Name: 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one
• SMILES: C=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CC=CC2)S(C)(=O)=O
• InChI: InChI=1S/C20H20FN3O3S/c1-4-7-17(22-14(2)28(3,26)27)19-18(15-8-10-16(21)11-9-15)20(25)24-13-6-5-12-23(19)24/h4-11H,2,12-13H2,1,3H3/b7-4-,22-17+
• InChIKey: HLRDRTUTCZYUOC-XCPDFCIMSA-N
• XLogP: 2.91
• TPSA: 73.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.46
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one?

The IUPAC name of 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one (CID 142223409) is 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one.

What is the SMILES notation for 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one?

The canonical SMILES for 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one is C=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CC=CC2)S(C)(=O)=O.

What is the InChIKey of 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one?

The InChIKey is HLRDRTUTCZYUOC-XCPDFCIMSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-4-7-17(22-14(2)28(3,26)27)19-18(15-8-10-16(21)11-9-15)20(25)24-13-6-5-12-23(19)24/h4-11H,2,12-13H2,1,3H3/b7-4-,22-17+.

What are the key properties of 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one?

2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 401.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 142223409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).