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

C25H24N4O6 — CID 19461723

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

N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19461723) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19461723
• Molecular Formula: C25H24N4O6
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.17
• IUPAC Name: N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1ccc(OCn2cc(NC(=O)c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)o3)cn2)c(C)c1
• InChI: InChI=1S/C25H24N4O6/c1-16-4-8-23(18(3)10-16)34-15-28-13-19(12-26-28)27-25(30)24-9-6-21(35-24)14-33-20-5-7-22(29(31)32)17(2)11-20/h4-13H,14-15H2,1-3H3,(H,27,30)
• InChIKey: QVFAITGUWUFSGE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 121.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	5.18
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-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19461723) is N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is Cc1ccc(OCn2cc(NC(=O)c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)o3)cn2)c(C)c1.

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

The InChIKey is QVFAITGUWUFSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-16-4-8-23(18(3)10-16)34-15-28-13-19(12-26-28)27-25(30)24-9-6-21(35-24)14-33-20-5-7-22(29(31)32)17(2)11-20/h4-13H,14-15H2,1-3H3,(H,27,30).

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

N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 476.49 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19461723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).