2,2-dimethylpropanal;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

C24H30FN3O3S — CID 142875761

About 2,2-dimethylpropanal;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

2,2-dimethylpropanal;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 142875761) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is 2,2-dimethylpropanal;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: 2,2-dimethylpropanal;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: 142875761
• Molecular Formula: C24H30FN3O3S
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.20
• IUPAC Name: 2,2-dimethylpropanal;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.CC(C)(C)C=O
• InChI: InChI=1S/C19H20FN3O2S.C5H10O/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;1-5(2,3)4-6/h4-9,15,24H,2,10-11H2,1,3H3;4H,1-3H3/b5-4-,21-16+
• InChIKey: ADYDYDGWGWVHFV-LRAJKBPJSA-N
• XLogP: 4.26
• TPSA: 76.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanal;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 2,2-dimethylpropanal;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 142875761) is 2,2-dimethylpropanal;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 2,2-dimethylpropanal;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 2,2-dimethylpropanal;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.CC(C)(C)C=O.

What is the InChIKey of 2,2-dimethylpropanal;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 ADYDYDGWGWVHFV-LRAJKBPJSA-N. The full InChI is InChI=1S/C19H20FN3O2S.C5H10O/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;1-5(2,3)4-6/h4-9,15,24H,2,10-11H2,1,3H3;4H,1-3H3/b5-4-,21-16+;.

What are the key properties of 2,2-dimethylpropanal;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?

2,2-dimethylpropanal;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 459.59 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanal;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 142875761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).