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

C24H18Cl5N3O4 — CID 19406511

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

N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19406511) has the molecular formula C24H18Cl5N3O4 and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19406511
• Molecular Formula: C24H18Cl5N3O4
• Molecular Weight: 589.69 g/mol
• Exact Mass: 586.97
• IUPAC Name: N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• SMILES: CCc1ccc(OCn2cc(NC(=O)c3ccc(COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)o3)cn2)cc1
• InChI: InChI=1S/C24H18Cl5N3O4/c1-2-13-3-5-15(6-4-13)35-12-32-10-14(9-30-32)31-24(33)17-8-7-16(36-17)11-34-23-21(28)19(26)18(25)20(27)22(23)29/h3-10H,2,11-12H2,1H3,(H,31,33)
• InChIKey: WPRJNTGDYQIEQS-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 78.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (CID 19406511) is N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is CCc1ccc(OCn2cc(NC(=O)c3ccc(COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)o3)cn2)cc1.

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

The InChIKey is WPRJNTGDYQIEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl5N3O4/c1-2-13-3-5-15(6-4-13)35-12-32-10-14(9-30-32)31-24(33)17-8-7-16(36-17)11-34-23-21(28)19(26)18(25)20(27)22(23)29/h3-10H,2,11-12H2,1H3,(H,31,33).

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

N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 589.69 g/mol, XLogP of 8.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19406511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).