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

C₂₂H₁₇ClN₄O₆ — CID 19408530

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

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19408530) has the molecular formula C₂₂H₁₇ClN₄O₆ and a molecular weight of 468.85 g/mol. Its IUPAC name is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19408530
• Molecular Formula: C₂₂H₁₇ClN₄O₆
• Molecular Weight: 468.85 g/mol
• Exact Mass: 468.08
• IUPAC Name: N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1cnn(COc2cccc(Cl)c2)c1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C22H17ClN4O6/c23-15-2-1-3-19(10-15)32-14-26-12-16(11-24-26)25-22(28)21-9-8-20(33-21)13-31-18-6-4-17(5-7-18)27(29)30/h1-12H,13-14H2,(H,25,28)
• InChIKey: JHJYXRHFCXHDJS-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 121.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.85
LogP ≤ 5	4.91
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-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19408530) is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide is O=C(Nc1cnn(COc2cccc(Cl)c2)c1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1.

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

The InChIKey is JHJYXRHFCXHDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O6/c23-15-2-1-3-19(10-15)32-14-26-12-16(11-24-26)25-22(28)21-9-8-20(33-21)13-31-18-6-4-17(5-7-18)27(29)30/h1-12H,13-14H2,(H,25,28).

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

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 468.85 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19408530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19408530 — identifiers, structure, computed properties (public domain)

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