N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide

C23H28BrN3O3 — CID 19450633

About N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19450633) has the molecular formula C23H28BrN3O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19450633
• Molecular Formula: C23H28BrN3O3
• Molecular Weight: 474.40 g/mol
• Exact Mass: 473.13
• IUPAC Name: N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide
• SMILES: CCC(C)c1ccc(OCc2ccc(C(=O)NCCCn3cc(Br)c(C)n3)o2)cc1
• InChI: InChI=1S/C23H28BrN3O3/c1-4-16(2)18-6-8-19(9-7-18)29-15-20-10-11-22(30-20)23(28)25-12-5-13-27-14-21(24)17(3)26-27/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,25,28)
• InChIKey: AROSALOZXAIPCM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.40
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide (CID 19450633) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide is CCC(C)c1ccc(OCc2ccc(C(=O)NCCCn3cc(Br)c(C)n3)o2)cc1.

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

The InChIKey is AROSALOZXAIPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O3/c1-4-16(2)18-6-8-19(9-7-18)29-15-20-10-11-22(30-20)23(28)25-12-5-13-27-14-21(24)17(3)26-27/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,25,28).

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

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 474.40 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19450633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).