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

C36H27ClN4O — CID 137406126

About 3-chloro-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one

3-chloro-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one (PubChem CID 137406126) has the molecular formula C36H27ClN4O and a molecular weight of 567.09 g/mol. Its IUPAC name is 3-chloro-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one.

Molecular Properties

• Compound Name: 3-chloro-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one
• PubChem CID: 137406126
• Molecular Formula: C36H27ClN4O
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.19
• IUPAC Name: 3-chloro-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)CCn2ncc(Cl)c21
• InChI: InChI=1S/C36H27ClN4O/c37-32-23-39-41-21-20-27(35(42)34(32)41)22-26-12-10-11-19-31(26)33-24-40(25-38-33)36(28-13-4-1-5-14-28,29-15-6-2-7-16-29)30-17-8-3-9-18-30/h1-19,22-25H,20-21H2
• InChIKey: PDQYUXUSWCPGRU-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 52.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	7.91
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 3-chloro-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one?

The IUPAC name of 3-chloro-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one (CID 137406126) is 3-chloro-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one.

What is the SMILES notation for 3-chloro-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one?

The canonical SMILES for 3-chloro-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)CCn2ncc(Cl)c21.

What is the InChIKey of 3-chloro-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one?

The InChIKey is PDQYUXUSWCPGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27ClN4O/c37-32-23-39-41-21-20-27(35(42)34(32)41)22-26-12-10-11-19-31(26)33-24-40(25-38-33)36(28-13-4-1-5-14-28,29-15-6-2-7-16-29)30-17-8-3-9-18-30/h1-19,22-25H,20-21H2.

What are the key properties of 3-chloro-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one?

3-chloro-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one has a molecular weight of 567.09 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one is sourced from PubChem (CID 137406126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).