3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole

C24H15F9N2O2S — CID 118431887

IUPAC3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1cc(F)c(-c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(F)cc3F)c2)cc1F
InChIInChI=1S/C24H15F9N2O2S/c1-38(36,37)21-10-16(26)15(9-18(21)28)12-3-2-4-13(7-12)20-11-22(23(29,30)24(31,32)33)34-35(20)19-6-5-14(25)8-17(19)27/h2-10,20H,11H2,1H3
InChIKeyWADIWYCVSXRDLB-UHFFFAOYSA-N
MW566.45 g/mol
LogP6.82
Rot. Bonds5

About 3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole

3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole (PubChem CID 118431887) has the molecular formula C24H15F9N2O2S and a molecular weight of 566.45 g/mol. Its IUPAC name is 3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
PubChem CID118431887
Molecular FormulaC24H15F9N2O2S
Molecular Weight566.45 g/mol
Exact Mass566.07
IUPAC Name3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1cc(F)c(-c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(F)cc3F)c2)cc1F
InChIInChI=1S/C24H15F9N2O2S/c1-38(36,37)21-10-16(26)15(9-18(21)28)12-3-2-4-13(7-12)20-11-22(23(29,30)24(31,32)33)34-35(20)19-6-5-14(25)8-17(19)27/h2-10,20H,11H2,1H3
InChIKeyWADIWYCVSXRDLB-UHFFFAOYSA-N
XLogP6.82
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.45
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
The IUPAC name of 3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole (CID 118431887) is 3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole.
What is the SMILES notation for 3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
The canonical SMILES for 3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole is CS(=O)(=O)c1cc(F)c(-c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(F)cc3F)c2)cc1F.
What is the InChIKey of 3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
The InChIKey is WADIWYCVSXRDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F9N2O2S/c1-38(36,37)21-10-16(26)15(9-18(21)28)12-3-2-4-13(7-12)20-11-22(23(29,30)24(31,32)33)34-35(20)19-6-5-14(25)8-17(19)27/h2-10,20H,11H2,1H3.
What are the key properties of 3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole has a molecular weight of 566.45 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole is sourced from PubChem (CID 118431887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).