5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]furan-2-carboxamide

C22H26BrFN4O2 — CID 110281612

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]furan-2-carboxamide

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]furan-2-carboxamide (PubChem CID 110281612) has the molecular formula C22H26BrFN4O2 and a molecular weight of 477.38 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]furan-2-carboxamide
• PubChem CID: 110281612
• Molecular Formula: C22H26BrFN4O2
• Molecular Weight: 477.38 g/mol
• Exact Mass: 476.12
• IUPAC Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]furan-2-carboxamide
• SMILES: Cc1nn(Cc2ccc(C(=O)NC(CCN(C)C)c3ccc(F)cc3)o2)c(C)c1Br
• InChI: InChI=1S/C22H26BrFN4O2/c1-14-21(23)15(2)28(26-14)13-18-9-10-20(30-18)22(29)25-19(11-12-27(3)4)16-5-7-17(24)8-6-16/h5-10,19H,11-13H2,1-4H3,(H,25,29)
• InChIKey: BBDIWRZQMAFHHO-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 63.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.38
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]furan-2-carboxamide (CID 110281612) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)NC(CCN(C)C)c3ccc(F)cc3)o2)c(C)c1Br.

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

The InChIKey is BBDIWRZQMAFHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN4O2/c1-14-21(23)15(2)28(26-14)13-18-9-10-20(30-18)22(29)25-19(11-12-27(3)4)16-5-7-17(24)8-6-16/h5-10,19H,11-13H2,1-4H3,(H,25,29).

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

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]furan-2-carboxamide has a molecular weight of 477.38 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 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-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]furan-2-carboxamide is sourced from PubChem (CID 110281612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).