ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate

C28H25N3O3 — CID 118423466

About ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate

ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 118423466) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate
• PubChem CID: 118423466
• Molecular Formula: C28H25N3O3
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.19
• IUPAC Name: ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccco2)nc2nn(Cc3ccc(Cc4ccccc4)cc3)c(C)c12
• InChI: InChI=1S/C28H25N3O3/c1-3-33-28(32)23-17-24(25-10-7-15-34-25)29-27-26(23)19(2)31(30-27)18-22-13-11-21(12-14-22)16-20-8-5-4-6-9-20/h4-15,17H,3,16,18H2,1-2H3
• InChIKey: GKXGCXUXAQQDES-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 70.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate?

The IUPAC name of ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 118423466) is ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate.

What is the SMILES notation for ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate?

The canonical SMILES for ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccco2)nc2nn(Cc3ccc(Cc4ccccc4)cc3)c(C)c12.

What is the InChIKey of ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate?

The InChIKey is GKXGCXUXAQQDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-3-33-28(32)23-17-24(25-10-7-15-34-25)29-27-26(23)19(2)31(30-27)18-22-13-11-21(12-14-22)16-20-8-5-4-6-9-20/h4-15,17H,3,16,18H2,1-2H3.

What are the key properties of ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate?

ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-benzylphenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 118423466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).