N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide

C26H26N4O7 — CID 19341197

About N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide

N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19341197) has the molecular formula C26H26N4O7 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19341197
• Molecular Formula: C26H26N4O7
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: COc1ccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)c2C)cc1OC
• InChI: InChI=1S/C26H26N4O7/c1-16-25(17(2)29(28-16)14-18-5-11-22(34-3)24(13-18)35-4)27-26(31)23-12-10-21(37-23)15-36-20-8-6-19(7-9-20)30(32)33/h5-13H,14-15H2,1-4H3,(H,27,31)
• InChIKey: PIEDJGAGRLPKJP-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 130.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19341197) is N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide is COc1ccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)c2C)cc1OC.

What is the InChIKey of N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?

The InChIKey is PIEDJGAGRLPKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O7/c1-16-25(17(2)29(28-16)14-18-5-11-22(34-3)24(13-18)35-4)27-26(31)23-12-10-21(37-23)15-36-20-8-6-19(7-9-20)30(32)33/h5-13H,14-15H2,1-4H3,(H,27,31).

What are the key properties of N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?

N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 506.52 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19341197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).