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

C20H22FN3O2S — CID 142223434

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

6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (PubChem CID 142223434) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
• PubChem CID: 142223434
• Molecular Formula: C20H22FN3O2S
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.14
• IUPAC Name: 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-(1-methylsulfanylethenyl)-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)n2n1CC(OC)C2)SC
• InChI: InChI=1S/C20H22FN3O2S/c1-5-6-17(22-13(2)27-4)19-18(14-7-9-15(21)10-8-14)20(25)24-12-16(26-3)11-23(19)24/h5-10,16H,2,11-12H2,1,3-4H3/b6-5-,22-17+
• InChIKey: IUQURCCSFWAKPU-HPWMNKCKSA-N
• XLogP: 3.68
• TPSA: 48.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	3.68
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)-2-methoxy-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?

The IUPAC name of 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (CID 142223434) is 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-(1-methylsulfanylethenyl)-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)-2-methoxy-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?

The canonical SMILES for 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-(1-methylsulfanylethenyl)-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)n2n1CC(OC)C2)SC.

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

The InChIKey is IUQURCCSFWAKPU-HPWMNKCKSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-5-6-17(22-13(2)27-4)19-18(14-7-9-15(21)10-8-14)20(25)24-12-16(26-3)11-23(19)24/h5-10,16H,2,11-12H2,1,3-4H3/b6-5-,22-17+.

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

6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 387.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 142223434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).