6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid

C28H25N3O4 — CID 118423391

About 6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid

6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 118423391) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
• PubChem CID: 118423391
• Molecular Formula: C28H25N3O4
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.18
• IUPAC Name: 6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
• SMILES: Cc1cc(Oc2ccc(Cn3nc(C)c4c(C(=O)O)cc(-c5ccco5)nc43)cc2)cc(C)c1C
• InChI: InChI=1S/C28H25N3O4/c1-16-12-22(13-17(2)18(16)3)35-21-9-7-20(8-10-21)15-31-27-26(19(4)30-31)23(28(32)33)14-24(29-27)25-6-5-11-34-25/h5-14H,15H2,1-4H3,(H,32,33)
• InChIKey: GAVSPGOOUNSBJT-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid?

The IUPAC name of 6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 118423391) is 6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid.

What is the SMILES notation for 6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid?

The canonical SMILES for 6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid is Cc1cc(Oc2ccc(Cn3nc(C)c4c(C(=O)O)cc(-c5ccco5)nc43)cc2)cc(C)c1C.

What is the InChIKey of 6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid?

The InChIKey is GAVSPGOOUNSBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-16-12-22(13-17(2)18(16)3)35-21-9-7-20(8-10-21)15-31-27-26(19(4)30-31)23(28(32)33)14-24(29-27)25-6-5-11-34-25/h5-14H,15H2,1-4H3,(H,32,33).

What are the key properties of 6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid?

6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 467.53 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(furan-2-yl)-3-methyl-1-[[4-(3,4,5-trimethylphenoxy)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 118423391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).