5-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide

C27H19F6N3O5 — CID 21294623

About 5-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide

5-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 21294623) has the molecular formula C27H19F6N3O5 and a molecular weight of 579.45 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 21294623
• Molecular Formula: C27H19F6N3O5
• Molecular Weight: 579.45 g/mol
• Exact Mass: 579.12
• IUPAC Name: 5-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-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(c2ccc3c(c2)OCCO3)C(c2ccc(OC(F)F)cc2)=N1
• InChI: InChI=1S/C27H19F6N3O5/c28-24(29)40-17-5-1-14(2-6-17)23-18(15-3-7-21-22(11-15)39-10-9-38-21)13-36(35-23)25(37)34-16-4-8-20-19(12-16)26(30,31)27(32,33)41-20/h1-8,11-12,18,24H,9-10,13H2,(H,34,37)
• InChIKey: RPJGRKAQUCRJFX-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 81.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.45
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?

The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide (CID 21294623) is 5-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?

The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-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(c2ccc3c(c2)OCCO3)C(c2ccc(OC(F)F)cc2)=N1.

What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?

The InChIKey is RPJGRKAQUCRJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N3O5/c28-24(29)40-17-5-1-14(2-6-17)23-18(15-3-7-21-22(11-15)39-10-9-38-21)13-36(35-23)25(37)34-16-4-8-20-19(12-16)26(30,31)27(32,33)41-20/h1-8,11-12,18,24H,9-10,13H2,(H,34,37).

What are the key properties of 5-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?

5-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 579.45 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 21294623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).