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

C22H13Cl5FN3O3 — CID 19404937

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

N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19404937) has the molecular formula C22H13Cl5FN3O3 and a molecular weight of 563.63 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19404937
• Molecular Formula: C22H13Cl5FN3O3
• Molecular Weight: 563.63 g/mol
• Exact Mass: 560.94
• IUPAC Name: N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1ccn(Cc2cccc(F)c2)n1)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
• InChI: InChI=1S/C22H13Cl5FN3O3/c23-16-17(24)19(26)21(20(27)18(16)25)33-10-13-4-5-14(34-13)22(32)29-15-6-7-31(30-15)9-11-2-1-3-12(28)8-11/h1-8H,9-10H2,(H,29,30,32)
• InChIKey: LNFPEZVCEDHDAG-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	7.76
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-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (CID 19404937) is N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1ccn(Cc2cccc(F)c2)n1)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1.

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

The InChIKey is LNFPEZVCEDHDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl5FN3O3/c23-16-17(24)19(26)21(20(27)18(16)25)33-10-13-4-5-14(34-13)22(32)29-15-6-7-31(30-15)9-11-2-1-3-12(28)8-11/h1-8H,9-10H2,(H,29,30,32).

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

N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 563.63 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19404937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).