N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

C27H23N5O5 — CID 19482184

About N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19482184) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
• PubChem CID: 19482184
• Molecular Formula: C27H23N5O5
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.17
• IUPAC Name: N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
• SMILES: Cc1ccc(C)c(Oc2cc(NC(=O)Cn3nc(C)c4c(-c5ccco5)ccnc43)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C27H23N5O5/c1-16-6-7-17(2)24(11-16)37-21-13-19(12-20(14-21)32(34)35)29-25(33)15-31-27-26(18(3)30-31)22(8-9-28-27)23-5-4-10-36-23/h4-14H,15H2,1-3H3,(H,29,33)
• InChIKey: XGFHOJYPWZHZMM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 125.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

The IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19482184) is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

What is the SMILES notation for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

The canonical SMILES for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1ccc(C)c(Oc2cc(NC(=O)Cn3nc(C)c4c(-c5ccco5)ccnc43)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

The InChIKey is XGFHOJYPWZHZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-16-6-7-17(2)24(11-16)37-21-13-19(12-20(14-21)32(34)35)29-25(33)15-31-27-26(18(3)30-31)22(8-9-28-27)23-5-4-10-36-23/h4-14H,15H2,1-3H3,(H,29,33).

What are the key properties of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 497.51 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19482184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).