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

C24H16ClF4N3O2 — CID 21294687

IUPAC4-(4-chlorophenyl)-5-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(F)(F)C(F)(F)O2)N1CC(c2ccc(Cl)cc2)C(c2ccccc2)=N1
InChIInChI=1S/C24H16ClF4N3O2/c25-16-8-6-14(7-9-16)18-13-32(31-21(18)15-4-2-1-3-5-15)22(33)30-17-10-11-20-19(12-17)23(26,27)24(28,29)34-20/h1-12,18H,13H2,(H,30,33)
InChIKeyBZWDPQYRNBQRBZ-UHFFFAOYSA-N
MW489.86 g/mol
LogP6.45
Rot. Bonds3

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

4-(4-chlorophenyl)-5-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 21294687) has the molecular formula C24H16ClF4N3O2 and a molecular weight of 489.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID21294687
Molecular FormulaC24H16ClF4N3O2
Molecular Weight489.86 g/mol
Exact Mass489.09
IUPAC Name4-(4-chlorophenyl)-5-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(F)(F)C(F)(F)O2)N1CC(c2ccc(Cl)cc2)C(c2ccccc2)=N1
InChIInChI=1S/C24H16ClF4N3O2/c25-16-8-6-14(7-9-16)18-13-32(31-21(18)15-4-2-1-3-5-15)22(33)30-17-10-11-20-19(12-17)23(26,27)24(28,29)34-20/h1-12,18H,13H2,(H,30,33)
InChIKeyBZWDPQYRNBQRBZ-UHFFFAOYSA-N
XLogP6.45
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.86
LogP ≤ 56.45
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 4-(4-chlorophenyl)-5-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-5-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide (CID 21294687) is 4-(4-chlorophenyl)-5-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-5-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-5-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(c2ccc(Cl)cc2)C(c2ccccc2)=N1.
What is the InChIKey of 4-(4-chlorophenyl)-5-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is BZWDPQYRNBQRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N3O2/c25-16-8-6-14(7-9-16)18-13-32(31-21(18)15-4-2-1-3-5-15)22(33)30-17-10-11-20-19(12-17)23(26,27)24(28,29)34-20/h1-12,18H,13H2,(H,30,33).
What are the key properties of 4-(4-chlorophenyl)-5-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
4-(4-chlorophenyl)-5-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 489.86 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-phenyl-N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 21294687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).