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

C26H20ClF4N3O2 — CID 21294657

IUPAC5-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCCc1cc(NC(=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc2c1OC(F)(F)C2(F)F
InChIInChI=1S/C26H20ClF4N3O2/c1-2-15-12-19(13-21-23(15)36-26(30,31)25(21,28)29)32-24(35)34-14-20(16-6-4-3-5-7-16)22(33-34)17-8-10-18(27)11-9-17/h3-13,20H,2,14H2,1H3,(H,32,35)
InChIKeyZZTBXWPOHXMLTQ-UHFFFAOYSA-N
MW517.91 g/mol
LogP7.01
Rot. Bonds4

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

5-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 21294657) has the molecular formula C26H20ClF4N3O2 and a molecular weight of 517.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID21294657
Molecular FormulaC26H20ClF4N3O2
Molecular Weight517.91 g/mol
Exact Mass517.12
IUPAC Name5-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCCc1cc(NC(=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc2c1OC(F)(F)C2(F)F
InChIInChI=1S/C26H20ClF4N3O2/c1-2-15-12-19(13-21-23(15)36-26(30,31)25(21,28)29)32-24(35)34-14-20(16-6-4-3-5-7-16)22(33-34)17-8-10-18(27)11-9-17/h3-13,20H,2,14H2,1H3,(H,32,35)
InChIKeyZZTBXWPOHXMLTQ-UHFFFAOYSA-N
XLogP7.01
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.91
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 21294657) is 5-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is CCc1cc(NC(=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc2c1OC(F)(F)C2(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is ZZTBXWPOHXMLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N3O2/c1-2-15-12-19(13-21-23(15)36-26(30,31)25(21,28)29)32-24(35)34-14-20(16-6-4-3-5-7-16)22(33-34)17-8-10-18(27)11-9-17/h3-13,20H,2,14H2,1H3,(H,32,35).
What are the key properties of 5-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 517.91 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(7-ethyl-2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 21294657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).