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

C25H18F5N3O2 — CID 88643107

IUPAC4-(4-fluorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-1,3-dihydropyrazole-2-carboxamide
SMILESCc1ccc(C2=C(c3ccc(F)cc3)CN(C(=O)Nc3ccc4c(c3)C(F)(F)C(F)(F)O4)N2)cc1
InChIInChI=1S/C25H18F5N3O2/c1-14-2-4-16(5-3-14)22-19(15-6-8-17(26)9-7-15)13-33(32-22)23(34)31-18-10-11-21-20(12-18)24(27,28)25(29,30)35-21/h2-12,32H,13H2,1H3,(H,31,34)
InChIKeyUNQCQQDVQFMREP-UHFFFAOYSA-N
MW487.43 g/mol
LogP6.13
Rot. Bonds3

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

4-(4-fluorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-1,3-dihydropyrazole-2-carboxamide (PubChem CID 88643107) has the molecular formula C25H18F5N3O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-1,3-dihydropyrazole-2-carboxamide
PubChem CID88643107
Molecular FormulaC25H18F5N3O2
Molecular Weight487.43 g/mol
Exact Mass487.13
IUPAC Name4-(4-fluorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-1,3-dihydropyrazole-2-carboxamide
SMILESCc1ccc(C2=C(c3ccc(F)cc3)CN(C(=O)Nc3ccc4c(c3)C(F)(F)C(F)(F)O4)N2)cc1
InChIInChI=1S/C25H18F5N3O2/c1-14-2-4-16(5-3-14)22-19(15-6-8-17(26)9-7-15)13-33(32-22)23(34)31-18-10-11-21-20(12-18)24(27,28)25(29,30)35-21/h2-12,32H,13H2,1H3,(H,31,34)
InChIKeyUNQCQQDVQFMREP-UHFFFAOYSA-N
XLogP6.13
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-1,3-dihydropyrazole-2-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-1,3-dihydropyrazole-2-carboxamide (CID 88643107) is 4-(4-fluorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-1,3-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-1,3-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-1,3-dihydropyrazole-2-carboxamide is Cc1ccc(C2=C(c3ccc(F)cc3)CN(C(=O)Nc3ccc4c(c3)C(F)(F)C(F)(F)O4)N2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-1,3-dihydropyrazole-2-carboxamide?
The InChIKey is UNQCQQDVQFMREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N3O2/c1-14-2-4-16(5-3-14)22-19(15-6-8-17(26)9-7-15)13-33(32-22)23(34)31-18-10-11-21-20(12-18)24(27,28)25(29,30)35-21/h2-12,32H,13H2,1H3,(H,31,34).
What are the key properties of 4-(4-fluorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-1,3-dihydropyrazole-2-carboxamide?
4-(4-fluorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 487.43 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(4-methylphenyl)-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 88643107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).