5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

C22H13BrClF4N3O3 — CID 19406407

About 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19406407) has the molecular formula C22H13BrClF4N3O3 and a molecular weight of 558.71 g/mol. Its IUPAC name is 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19406407
• Molecular Formula: C22H13BrClF4N3O3
• Molecular Weight: 558.71 g/mol
• Exact Mass: 556.98
• IUPAC Name: 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: O=C(Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1)c1ccc(COc2ccc(Br)cc2Cl)o1
• InChI: InChI=1S/C22H13BrClF4N3O3/c23-11-1-3-18(15(24)5-11)33-10-13-2-4-19(34-13)22(32)30-12-7-29-31(8-12)9-14-16(25)6-17(26)21(28)20(14)27/h1-8H,9-10H2,(H,30,32)
• InChIKey: FGLWSQDAVVUUSF-UHFFFAOYSA-N
• XLogP: 6.33
• 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	558.71
LogP ≤ 5	6.33
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 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19406407) is 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is O=C(Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1)c1ccc(COc2ccc(Br)cc2Cl)o1.

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

The InChIKey is FGLWSQDAVVUUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrClF4N3O3/c23-11-1-3-18(15(24)5-11)33-10-13-2-4-19(34-13)22(32)30-12-7-29-31(8-12)9-14-16(25)6-17(26)21(28)20(14)27/h1-8H,9-10H2,(H,30,32).

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

5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 558.71 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19406407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).