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

C22H14ClF4N3O3 — CID 19406324

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

5-[(2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19406324) has the molecular formula C22H14ClF4N3O3 and a molecular weight of 479.82 g/mol. Its IUPAC name is 5-[(2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19406324
• Molecular Formula: C22H14ClF4N3O3
• Molecular Weight: 479.82 g/mol
• Exact Mass: 479.07
• IUPAC Name: 5-[(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(COc2ccccc2Cl)o1
• InChI: InChI=1S/C22H14ClF4N3O3/c23-15-3-1-2-4-18(15)32-11-13-5-6-19(33-13)22(31)29-12-8-28-30(9-12)10-14-16(24)7-17(25)21(27)20(14)26/h1-9H,10-11H2,(H,29,31)
• InChIKey: DUPLZONTQHKWNH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.82
LogP ≤ 5	5.57
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-[(2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19406324) is 5-[(2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(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(COc2ccccc2Cl)o1.

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

The InChIKey is DUPLZONTQHKWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O3/c23-15-3-1-2-4-18(15)32-11-13-5-6-19(33-13)22(31)29-12-8-28-30(9-12)10-14-16(24)7-17(25)21(27)20(14)26/h1-9H,10-11H2,(H,29,31).

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

5-[(2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 479.82 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19406324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).