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

C21H25FN4OS — CID 142875765

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

2-(dimethylamino)-6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (PubChem CID 142875765) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-(dimethylamino)-6-(4-fluorophenyl)-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: 2-(dimethylamino)-6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
• PubChem CID: 142875765
• Molecular Formula: C21H25FN4OS
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.17
• IUPAC Name: 2-(dimethylamino)-6-(4-fluorophenyl)-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(N(C)C)C2)SC
• InChI: InChI=1S/C21H25FN4OS/c1-6-7-18(23-14(2)28-5)20-19(15-8-10-16(22)11-9-15)21(27)26-13-17(24(3)4)12-25(20)26/h6-11,17H,2,12-13H2,1,3-5H3/b7-6-,23-18+
• InChIKey: CZWUCSRLANUXGP-QIHVIGFISA-N
• XLogP: 3.60
• TPSA: 42.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	3.60
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 2-(dimethylamino)-6-(4-fluorophenyl)-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 2-(dimethylamino)-6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (CID 142875765) is 2-(dimethylamino)-6-(4-fluorophenyl)-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 2-(dimethylamino)-6-(4-fluorophenyl)-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 2-(dimethylamino)-6-(4-fluorophenyl)-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(N(C)C)C2)SC.

What is the InChIKey of 2-(dimethylamino)-6-(4-fluorophenyl)-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 CZWUCSRLANUXGP-QIHVIGFISA-N. The full InChI is InChI=1S/C21H25FN4OS/c1-6-7-18(23-14(2)28-5)20-19(15-8-10-16(22)11-9-15)21(27)26-13-17(24(3)4)12-25(20)26/h6-11,17H,2,12-13H2,1,3-5H3/b7-6-,23-18+.

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

2-(dimethylamino)-6-(4-fluorophenyl)-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 400.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-6-(4-fluorophenyl)-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 142875765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).