5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)furan-2-carboxamide

C21H24BrN3O3 — CID 19454787

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)furan-2-carboxamide

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)furan-2-carboxamide (PubChem CID 19454787) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)furan-2-carboxamide
• PubChem CID: 19454787
• Molecular Formula: C21H24BrN3O3
• Molecular Weight: 446.35 g/mol
• Exact Mass: 445.10
• IUPAC Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)furan-2-carboxamide
• SMILES: Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1
• InChI: InChI=1S/C21H24BrN3O3/c1-11(2)16-9-17(12(3)8-18(16)26)23-21(27)19-7-6-15(28-19)10-25-14(5)20(22)13(4)24-25/h6-9,11,26H,10H2,1-5H3,(H,23,27)
• InChIKey: DNPGLUYHTFDYLX-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 80.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.35
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)furan-2-carboxamide?

The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)furan-2-carboxamide (CID 19454787) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)furan-2-carboxamide is Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1.

What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)furan-2-carboxamide?

The InChIKey is DNPGLUYHTFDYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-11(2)16-9-17(12(3)8-18(16)26)23-21(27)19-7-6-15(28-19)10-25-14(5)20(22)13(4)24-25/h6-9,11,26H,10H2,1-5H3,(H,23,27).

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

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)furan-2-carboxamide has a molecular weight of 446.35 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)furan-2-carboxamide is sourced from PubChem (CID 19454787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).