N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide

C20H17BrCl5N3O3 — CID 19330146

About N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19330146) has the molecular formula C20H17BrCl5N3O3 and a molecular weight of 604.54 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19330146
• Molecular Formula: C20H17BrCl5N3O3
• Molecular Weight: 604.54 g/mol
• Exact Mass: 600.89
• IUPAC Name: N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1nn(CCCNC(=O)c2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)o2)c(C)c1Br
• InChI: InChI=1S/C20H17BrCl5N3O3/c1-9-13(21)10(2)29(28-9)7-3-6-27-20(30)12-5-4-11(32-12)8-31-19-17(25)15(23)14(22)16(24)18(19)26/h4-5H,3,6-8H2,1-2H3,(H,27,30)
• InChIKey: RWBIUHZFIDUSNY-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (CID 19330146) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is Cc1nn(CCCNC(=O)c2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)o2)c(C)c1Br.

What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?

The InChIKey is RWBIUHZFIDUSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl5N3O3/c1-9-13(21)10(2)29(28-9)7-3-6-27-20(30)12-5-4-11(32-12)8-31-19-17(25)15(23)14(22)16(24)18(19)26/h4-5H,3,6-8H2,1-2H3,(H,27,30).

What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 604.54 g/mol, XLogP of 7.52, 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-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19330146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).