6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

C19H20FN3O3S — CID 142223433

About 6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (PubChem CID 142223433) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
• PubChem CID: 142223433
• Molecular Formula: C19H20FN3O3S
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.12
• IUPAC Name: 6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
• SMILES: C=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CCC2)S(C)(=O)=O
• InChI: InChI=1S/C19H20FN3O3S/c1-4-6-16(21-13(2)27(3,25)26)18-17(14-7-9-15(20)10-8-14)19(24)23-12-5-11-22(18)23/h4,6-10H,2,5,11-12H2,1,3H3/b6-4-,21-16+
• InChIKey: MSTFJTHXBSKQJS-IXZPUVIASA-N
• XLogP: 2.74
• TPSA: 73.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?

The IUPAC name of 6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (CID 142223433) is 6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.

What is the SMILES notation for 6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?

The canonical SMILES for 6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is C=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CCC2)S(C)(=O)=O.

What is the InChIKey of 6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?

The InChIKey is MSTFJTHXBSKQJS-IXZPUVIASA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-4-6-16(21-13(2)27(3,25)26)18-17(14-7-9-15(20)10-8-14)19(24)23-12-5-11-22(18)23/h4,6-10H,2,5,11-12H2,1,3H3/b6-4-,21-16+.

What are the key properties of 6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?

6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 389.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 142223433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).