1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

C26H24Cl2F3N3O — CID 17308119

About 1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (PubChem CID 17308119) has the molecular formula C26H24Cl2F3N3O and a molecular weight of 522.40 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
• PubChem CID: 17308119
• Molecular Formula: C26H24Cl2F3N3O
• Molecular Weight: 522.40 g/mol
• Exact Mass: 521.12
• IUPAC Name: 1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
• SMILES: CCCCCCOc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(Cl)c(Cl)c4)c3n2)cc1
• InChI: InChI=1S/C26H24Cl2F3N3O/c1-3-4-5-6-13-35-19-10-7-17(8-11-19)23-15-20(26(29,30)31)24-16(2)33-34(25(24)32-23)18-9-12-21(27)22(28)14-18/h7-12,14-15H,3-6,13H2,1-2H3
• InChIKey: CWBDVTPRDBFLBH-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?

The IUPAC name of 1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (CID 17308119) is 1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?

The canonical SMILES for 1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is CCCCCCOc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(Cl)c(Cl)c4)c3n2)cc1.

What is the InChIKey of 1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?

The InChIKey is CWBDVTPRDBFLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F3N3O/c1-3-4-5-6-13-35-19-10-7-17(8-11-19)23-15-20(26(29,30)31)24-16(2)33-34(25(24)32-23)18-9-12-21(27)22(28)14-18/h7-12,14-15H,3-6,13H2,1-2H3.

What are the key properties of 1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?

1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine has a molecular weight of 522.40 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-6-(4-hexoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 17308119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).