4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide

C27H22ClF4N3O2 — CID 21294700

About 4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide

4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 21294700) has the molecular formula C27H22ClF4N3O2 and a molecular weight of 531.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 21294700
• Molecular Formula: C27H22ClF4N3O2
• Molecular Weight: 531.94 g/mol
• Exact Mass: 531.13
• IUPAC Name: 4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide
• SMILES: CCc1cc(NC(=O)N2CC(c3ccc(Cl)cc3)C(c3ccc(C)cc3)=N2)cc2c1OC(F)(F)C2(F)F
• InChI: InChI=1S/C27H22ClF4N3O2/c1-3-16-12-20(13-22-24(16)37-27(31,32)26(22,29)30)33-25(36)35-14-21(17-8-10-19(28)11-9-17)23(34-35)18-6-4-15(2)5-7-18/h4-13,21H,3,14H2,1-2H3,(H,33,36)
• InChIKey: FRGDYHZSERCSMH-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.94
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?

The IUPAC name of 4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide (CID 21294700) is 4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide.

What is the SMILES notation for 4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?

The canonical SMILES for 4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide is CCc1cc(NC(=O)N2CC(c3ccc(Cl)cc3)C(c3ccc(C)cc3)=N2)cc2c1OC(F)(F)C2(F)F.

What is the InChIKey of 4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?

The InChIKey is FRGDYHZSERCSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF4N3O2/c1-3-16-12-20(13-22-24(16)37-27(31,32)26(22,29)30)33-25(36)35-14-21(17-8-10-19(28)11-9-17)23(34-35)18-6-4-15(2)5-7-18/h4-13,21H,3,14H2,1-2H3,(H,33,36).

What are the key properties of 4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?

4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 531.94 g/mol, XLogP of 7.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 21294700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).