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

C21H22FN3O5S — CID 142875768

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

[6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] acetate (PubChem CID 142875768) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] acetate.

Molecular Properties

• Compound Name: [6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] acetate
• PubChem CID: 142875768
• Molecular Formula: C21H22FN3O5S
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.13
• IUPAC Name: [6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] acetate
• SMILES: C=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CC(OC(C)=O)C2)S(C)(=O)=O
• InChI: InChI=1S/C21H22FN3O5S/c1-5-6-18(23-13(2)31(4,28)29)20-19(15-7-9-16(22)10-8-15)21(27)25-12-17(11-24(20)25)30-14(3)26/h5-10,17H,2,11-12H2,1,3-4H3/b6-5-,23-18+
• InChIKey: WYKJLZCXUWOGRJ-UINBHVBHSA-N
• XLogP: 2.28
• TPSA: 99.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] acetate?

The IUPAC name of [6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] acetate (CID 142875768) is [6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] acetate.

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

The canonical SMILES for [6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] acetate is C=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CC(OC(C)=O)C2)S(C)(=O)=O.

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

The InChIKey is WYKJLZCXUWOGRJ-UINBHVBHSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-5-6-18(23-13(2)31(4,28)29)20-19(15-7-9-16(22)10-8-15)21(27)25-12-17(11-24(20)25)30-14(3)26/h5-10,17H,2,11-12H2,1,3-4H3/b6-5-,23-18+.

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

[6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] acetate has a molecular weight of 447.49 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] acetate is sourced from PubChem (CID 142875768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).