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

C18H13BrCl5N3O3 — CID 19458540

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

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19458540) has the molecular formula C18H13BrCl5N3O3 and a molecular weight of 576.49 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19458540
• Molecular Formula: C18H13BrCl5N3O3
• Molecular Weight: 576.49 g/mol
• Exact Mass: 572.86
• IUPAC Name: N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• SMILES: CN(Cc1c(Br)cnn1C)C(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
• InChI: InChI=1S/C18H13BrCl5N3O3/c1-26(6-10-9(19)5-25-27(10)2)18(28)11-4-3-8(30-11)7-29-17-15(23)13(21)12(20)14(22)16(17)24/h3-5H,6-7H2,1-2H3
• InChIKey: BKDXYOBOXJCNKP-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 60.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.49
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (CID 19458540) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is CN(Cc1c(Br)cnn1C)C(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1.

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

The InChIKey is BKDXYOBOXJCNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl5N3O3/c1-26(6-10-9(19)5-25-27(10)2)18(28)11-4-3-8(30-11)7-29-17-15(23)13(21)12(20)14(22)16(17)24/h3-5H,6-7H2,1-2H3.

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

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 576.49 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19458540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).