1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide

C17H8BrClF5N3O2 — CID 19274429

About 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide

1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide (PubChem CID 19274429) has the molecular formula C17H8BrClF5N3O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
• PubChem CID: 19274429
• Molecular Formula: C17H8BrClF5N3O2
• Molecular Weight: 496.62 g/mol
• Exact Mass: 494.94
• IUPAC Name: 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
• SMILES: O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccn(COc2ccc(Cl)cc2Br)n1
• InChI: InChI=1S/C17H8BrClF5N3O2/c18-8-5-7(19)1-2-10(8)29-6-27-4-3-9(26-27)17(28)25-16-14(23)12(21)11(20)13(22)15(16)24/h1-5H,6H2,(H,25,28)
• InChIKey: HXLKXUTWYGKZTG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?

The IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide (CID 19274429) is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?

The canonical SMILES for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide is O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccn(COc2ccc(Cl)cc2Br)n1.

What is the InChIKey of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?

The InChIKey is HXLKXUTWYGKZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrClF5N3O2/c18-8-5-7(19)1-2-10(8)29-6-27-4-3-9(26-27)17(28)25-16-14(23)12(21)11(20)13(22)15(16)24/h1-5H,6H2,(H,25,28).

What are the key properties of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide?

1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19274429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).