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

C26H26ClN3O4 — CID 19452565

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

5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19452565) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19452565
• Molecular Formula: C26H26ClN3O4
• Molecular Weight: 479.96 g/mol
• Exact Mass: 479.16
• IUPAC Name: 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3cnn(COc4cccc(Cl)c4)c3)o2)cc1
• InChI: InChI=1S/C26H26ClN3O4/c1-26(2,3)18-7-9-21(10-8-18)32-16-23-11-12-24(34-23)25(31)29-20-14-28-30(15-20)17-33-22-6-4-5-19(27)13-22/h4-15H,16-17H2,1-3H3,(H,29,31)
• InChIKey: IOULHSSUZUCGJT-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 78.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.96
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19452565) is 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide is CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3cnn(COc4cccc(Cl)c4)c3)o2)cc1.

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

The InChIKey is IOULHSSUZUCGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-26(2,3)18-7-9-21(10-8-18)32-16-23-11-12-24(34-23)25(31)29-20-14-28-30(15-20)17-33-22-6-4-5-19(27)13-22/h4-15H,16-17H2,1-3H3,(H,29,31).

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

5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 479.96 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19452565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).