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

C25H17F6N3O3 — CID 14277311

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

5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277311) has the molecular formula C25H17F6N3O3 and a molecular weight of 521.42 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 14277311
• Molecular Formula: C25H17F6N3O3
• Molecular Weight: 521.42 g/mol
• Exact Mass: 521.12
• IUPAC Name: 5-[4-(difluoromethoxy)phenyl]-4-phenyl-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(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1
• InChI: InChI=1S/C25H17F6N3O3/c26-22(27)36-17-9-6-15(7-10-17)21-18(14-4-2-1-3-5-14)13-34(33-21)23(35)32-16-8-11-20-19(12-16)24(28,29)25(30,31)37-20/h1-12,18,22H,13H2,(H,32,35)
• InChIKey: MYPKYXBFNHSIDZ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	6.40
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-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?

The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide (CID 14277311) is 5-[4-(difluoromethoxy)phenyl]-4-phenyl-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-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?

The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-4-phenyl-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(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1.

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

The InChIKey is MYPKYXBFNHSIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N3O3/c26-22(27)36-17-9-6-15(7-10-17)21-18(14-4-2-1-3-5-14)13-34(33-21)23(35)32-16-8-11-20-19(12-16)24(28,29)25(30,31)37-20/h1-12,18,22H,13H2,(H,32,35).

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

5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 521.42 g/mol, XLogP of 6.40, 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-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).