5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide

C21H23BrFN3O5S — CID 3834200

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide (PubChem CID 3834200) has the molecular formula C21H23BrFN3O5S and a molecular weight of 528.40 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide
• PubChem CID: 3834200
• Molecular Formula: C21H23BrFN3O5S
• Molecular Weight: 528.40 g/mol
• Exact Mass: 527.05
• IUPAC Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide
• SMILES: CCCS(=O)(=O)N(C(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1)c1ccc(OC)c(F)c1
• InChI: InChI=1S/C21H23BrFN3O5S/c1-5-10-32(28,29)26(15-6-8-18(30-4)17(23)11-15)21(27)19-9-7-16(31-19)12-25-14(3)20(22)13(2)24-25/h6-9,11H,5,10,12H2,1-4H3
• InChIKey: UIKQHPCVHCRLRT-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 94.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide?

The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide (CID 3834200) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide.

What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide?

The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide is CCCS(=O)(=O)N(C(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1)c1ccc(OC)c(F)c1.

What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide?

The InChIKey is UIKQHPCVHCRLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O5S/c1-5-10-32(28,29)26(15-6-8-18(30-4)17(23)11-15)21(27)19-9-7-16(31-19)12-25-14(3)20(22)13(2)24-25/h6-9,11H,5,10,12H2,1-4H3.

What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide?

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide has a molecular weight of 528.40 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)-N-propylsulfonylfuran-2-carboxamide is sourced from PubChem (CID 3834200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).