5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide

C25H16F7N3O3 — CID 14277355

About 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide

5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277355) has the molecular formula C25H16F7N3O3 and a molecular weight of 539.41 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 14277355
• Molecular Formula: C25H16F7N3O3
• Molecular Weight: 539.41 g/mol
• Exact Mass: 539.11
• IUPAC Name: 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)C(F)(F)C(F)(F)O2)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1
• InChI: InChI=1S/C25H16F7N3O3/c26-15-5-1-13(2-6-15)18-12-35(34-21(18)14-3-8-17(9-4-14)37-22(27)28)23(36)33-16-7-10-20-19(11-16)24(29,30)25(31,32)38-20/h1-11,18,22H,12H2,(H,33,36)
• InChIKey: OCJBPFYFOLJGDO-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?

The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide (CID 14277355) is 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide.

What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?

The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc2c(c1)C(F)(F)C(F)(F)O2)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1.

What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?

The InChIKey is OCJBPFYFOLJGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F7N3O3/c26-15-5-1-13(2-6-15)18-12-35(34-21(18)14-3-8-17(9-4-14)37-22(27)28)23(36)33-16-7-10-20-19(11-16)24(29,30)25(31,32)38-20/h1-11,18,22H,12H2,(H,33,36).

What are the key properties of 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?

5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 539.41 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).