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

C20H20BrCl2N3O3 — CID 19330046

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

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19330046) has the molecular formula C20H20BrCl2N3O3 and a molecular weight of 501.21 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19330046
• Molecular Formula: C20H20BrCl2N3O3
• Molecular Weight: 501.21 g/mol
• Exact Mass: 499.01
• IUPAC Name: N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1nn(CCCNC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)c(C)c1Br
• InChI: InChI=1S/C20H20BrCl2N3O3/c1-12-19(21)13(2)26(25-12)9-3-8-24-20(27)18-7-5-15(29-18)11-28-17-6-4-14(22)10-16(17)23/h4-7,10H,3,8-9,11H2,1-2H3,(H,24,27)
• InChIKey: DFNLBHOTBOGYEO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.21
LogP ≤ 5	5.56
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-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide (CID 19330046) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide is Cc1nn(CCCNC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)c(C)c1Br.

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

The InChIKey is DFNLBHOTBOGYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrCl2N3O3/c1-12-19(21)13(2)26(25-12)9-3-8-24-20(27)18-7-5-15(29-18)11-28-17-6-4-14(22)10-16(17)23/h4-7,10H,3,8-9,11H2,1-2H3,(H,24,27).

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

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 501.21 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19330046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).