5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide

C26H26ClN3O3 — CID 19450427

About 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide

5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide (PubChem CID 19450427) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
• PubChem CID: 19450427
• Molecular Formula: C26H26ClN3O3
• Molecular Weight: 463.97 g/mol
• Exact Mass: 463.17
• IUPAC Name: 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
• SMILES: CCC(C)c1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)o2)cc1
• InChI: InChI=1S/C26H26ClN3O3/c1-3-18(2)20-6-10-22(11-7-20)32-17-23-12-13-24(33-23)26(31)28-25-14-15-30(29-25)16-19-4-8-21(27)9-5-19/h4-15,18H,3,16-17H2,1-2H3,(H,28,29,31)
• InChIKey: NZYNGQIWXOYRCR-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.97
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide?

The IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide (CID 19450427) is 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide is CCC(C)c1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)o2)cc1.

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

The InChIKey is NZYNGQIWXOYRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-3-18(2)20-6-10-22(11-7-20)32-17-23-12-13-24(33-23)26(31)28-25-14-15-30(29-25)16-19-4-8-21(27)9-5-19/h4-15,18H,3,16-17H2,1-2H3,(H,28,29,31).

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

5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide has a molecular weight of 463.97 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19450427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).