N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide

C22H14ClF4N3O3 — CID 19285453

About N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19285453) has the molecular formula C22H14ClF4N3O3 and a molecular weight of 479.82 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19285453
• Molecular Formula: C22H14ClF4N3O3
• Molecular Weight: 479.82 g/mol
• Exact Mass: 479.07
• IUPAC Name: N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1ccn(Cc2ccccc2Cl)n1)c1ccc(COc2c(F)c(F)cc(F)c2F)o1
• InChI: InChI=1S/C22H14ClF4N3O3/c23-14-4-2-1-3-12(14)10-30-8-7-18(29-30)28-22(31)17-6-5-13(33-17)11-32-21-19(26)15(24)9-16(25)20(21)27/h1-9H,10-11H2,(H,28,29,31)
• InChIKey: QBTDVGOJYSQZQH-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'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide (CID 19285453) is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1ccn(Cc2ccccc2Cl)n1)c1ccc(COc2c(F)c(F)cc(F)c2F)o1.

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

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

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

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]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 N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19285453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).