3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine

C44H34FN7O — CID 22031864

About 3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine

3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine (PubChem CID 22031864) has the molecular formula C44H34FN7O and a molecular weight of 695.80 g/mol. Its IUPAC name is 3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine
• PubChem CID: 22031864
• Molecular Formula: C44H34FN7O
• Molecular Weight: 695.80 g/mol
• Exact Mass: 695.28
• IUPAC Name: 3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine
• SMILES: [N-]=[N+]=NCCCOc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1
• InChI: InChI=1S/C44H34FN7O/c45-38-22-17-33(18-23-38)43-40(34-21-26-42-47-29-41(51(42)30-34)32-19-24-39(25-20-32)53-28-10-27-48-50-46)31-52(49-43)44(35-11-4-1-5-12-35,36-13-6-2-7-14-36)37-15-8-3-9-16-37/h1-9,11-26,29-31H,10,27-28H2
• InChIKey: KHYILPFCSQIMKQ-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 93.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?

The IUPAC name of 3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine (CID 22031864) is 3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine.

What is the SMILES notation for 3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?

The canonical SMILES for 3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine is [N-]=[N+]=NCCCOc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1.

What is the InChIKey of 3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?

The InChIKey is KHYILPFCSQIMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34FN7O/c45-38-22-17-33(18-23-38)43-40(34-21-26-42-47-29-41(51(42)30-34)32-19-24-39(25-20-32)53-28-10-27-48-50-46)31-52(49-43)44(35-11-4-1-5-12-35,36-13-6-2-7-14-36)37-15-8-3-9-16-37/h1-9,11-26,29-31H,10,27-28H2.

What are the key properties of 3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?

3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine has a molecular weight of 695.80 g/mol, XLogP of 10.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-azidopropoxy)phenyl]-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 22031864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).