2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one

C37H29FN4O — CID 137406197

About 2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one

2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one (PubChem CID 137406197) has the molecular formula C37H29FN4O and a molecular weight of 564.66 g/mol. Its IUPAC name is 2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one.

Molecular Properties

• Compound Name: 2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one
• PubChem CID: 137406197
• Molecular Formula: C37H29FN4O
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.23
• IUPAC Name: 2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one
• SMILES: O=C1C(=Cc2ccccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCn2nc(CF)cc21
• InChI: InChI=1S/C37H29FN4O/c38-24-32-23-35-36(43)28(20-21-42(35)40-32)22-27-12-10-11-19-33(27)34-25-41(26-39-34)37(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-19,22-23,25-26H,20-21,24H2
• InChIKey: HHXWFOBXTDXEDM-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 52.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one?

The IUPAC name of 2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one (CID 137406197) is 2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one.

What is the SMILES notation for 2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one?

The canonical SMILES for 2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one is O=C1C(=Cc2ccccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCn2nc(CF)cc21.

What is the InChIKey of 2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one?

The InChIKey is HHXWFOBXTDXEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29FN4O/c38-24-32-23-35-36(43)28(20-21-42(35)40-32)22-27-12-10-11-19-33(27)34-25-41(26-39-34)37(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-19,22-23,25-26H,20-21,24H2.

What are the key properties of 2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one?

2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one has a molecular weight of 564.66 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one is sourced from PubChem (CID 137406197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).