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

C18H14Cl5N3O3 — CID 19288518

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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19288518) has the molecular formula C18H14Cl5N3O3 and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19288518
• Molecular Formula: C18H14Cl5N3O3
• Molecular Weight: 497.59 g/mol
• Exact Mass: 494.95
• IUPAC Name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1nn(C)cc1CNC(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
• InChI: InChI=1S/C18H14Cl5N3O3/c1-8-9(6-26(2)25-8)5-24-18(27)11-4-3-10(29-11)7-28-17-15(22)13(20)12(19)14(21)16(17)23/h3-4,6H,5,7H2,1-2H3,(H,24,27)
• InChIKey: JHEKHOZMHLFVGO-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
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-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (CID 19288518) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is Cc1nn(C)cc1CNC(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1.

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

The InChIKey is JHEKHOZMHLFVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl5N3O3/c1-8-9(6-26(2)25-8)5-24-18(27)11-4-3-10(29-11)7-28-17-15(22)13(20)12(19)14(21)16(17)23/h3-4,6H,5,7H2,1-2H3,(H,24,27).

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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 497.59 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19288518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).