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

C26H26N4O6 — CID 19408338

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

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19408338) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19408338
• Molecular Formula: C26H26N4O6
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.19
• IUPAC Name: N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: COc1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)c2C)c1
• InChI: InChI=1S/C26H26N4O6/c1-16-8-10-23(22(12-16)30(32)33)35-15-21-9-11-24(36-21)26(31)27-25-17(2)28-29(18(25)3)14-19-6-5-7-20(13-19)34-4/h5-13H,14-15H2,1-4H3,(H,27,31)
• InChIKey: QASPYEMEIQZQRS-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 121.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	5.20
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-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19408338) is N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is COc1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)c2C)c1.

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

The InChIKey is QASPYEMEIQZQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-16-8-10-23(22(12-16)30(32)33)35-15-21-9-11-24(36-21)26(31)27-25-17(2)28-29(18(25)3)14-19-6-5-7-20(13-19)34-4/h5-13H,14-15H2,1-4H3,(H,27,31).

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

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 490.52 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19408338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).