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

C19H20FN3O2S — CID 142875762

About 6-(4-fluorophenyl)-2-hydroxy-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-hydroxy-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (PubChem CID 142875762) has the molecular formula C19H20FN3O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-hydroxy-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-hydroxy-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
• PubChem CID: 142875762
• Molecular Formula: C19H20FN3O2S
• Molecular Weight: 373.45 g/mol
• Exact Mass: 373.13
• IUPAC Name: 6-(4-fluorophenyl)-2-hydroxy-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(O)C2)SC
• InChI: InChI=1S/C19H20FN3O2S/c1-4-5-16(21-12(2)26-3)18-17(13-6-8-14(20)9-7-13)19(25)23-11-15(24)10-22(18)23/h4-9,15,24H,2,10-11H2,1,3H3/b5-4-,21-16+
• InChIKey: AQFFPNMUXPCIIC-AWGJYMTJSA-N
• XLogP: 3.03
• TPSA: 59.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.45
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
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-hydroxy-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-hydroxy-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (CID 142875762) is 6-(4-fluorophenyl)-2-hydroxy-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-hydroxy-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-hydroxy-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(O)C2)SC.

What is the InChIKey of 6-(4-fluorophenyl)-2-hydroxy-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 AQFFPNMUXPCIIC-AWGJYMTJSA-N. The full InChI is InChI=1S/C19H20FN3O2S/c1-4-5-16(21-12(2)26-3)18-17(13-6-8-14(20)9-7-13)19(25)23-11-15(24)10-22(18)23/h4-9,15,24H,2,10-11H2,1,3H3/b5-4-,21-16+.

What are the key properties of 6-(4-fluorophenyl)-2-hydroxy-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-hydroxy-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 373.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-2-hydroxy-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 142875762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).