2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole

C24H17Cl2F5N2OS — CID 118431636

IUPAC2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
SMILESCS(=O)c1ccc(-c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C24H17Cl2F5N2OS/c1-35(34)18-8-5-14(6-9-18)15-3-2-4-16(11-15)21-13-22(23(27,28)24(29,30)31)32-33(21)20-10-7-17(25)12-19(20)26/h2-12,21H,13H2,1H3
InChIKeyYESYTQXWXQTTHM-UHFFFAOYSA-N
MW547.38 g/mol
LogP7.90
Rot. Bonds5

About 2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole

2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole (PubChem CID 118431636) has the molecular formula C24H17Cl2F5N2OS and a molecular weight of 547.38 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
PubChem CID118431636
Molecular FormulaC24H17Cl2F5N2OS
Molecular Weight547.38 g/mol
Exact Mass546.04
IUPAC Name2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole
SMILESCS(=O)c1ccc(-c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C24H17Cl2F5N2OS/c1-35(34)18-8-5-14(6-9-18)15-3-2-4-16(11-15)21-13-22(23(27,28)24(29,30)31)32-33(21)20-10-7-17(25)12-19(20)26/h2-12,21H,13H2,1H3
InChIKeyYESYTQXWXQTTHM-UHFFFAOYSA-N
XLogP7.90
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.38
LogP ≤ 57.90
H-Bond Donors ≤ 50
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 2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
The IUPAC name of 2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole (CID 118431636) is 2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
The canonical SMILES for 2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole is CS(=O)c1ccc(-c2cccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(Cl)cc3Cl)c2)cc1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
The InChIKey is YESYTQXWXQTTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F5N2OS/c1-35(34)18-8-5-14(6-9-18)15-3-2-4-16(11-15)21-13-22(23(27,28)24(29,30)31)32-33(21)20-10-7-17(25)12-19(20)26/h2-12,21H,13H2,1H3.
What are the key properties of 2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole?
2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole has a molecular weight of 547.38 g/mol, XLogP of 7.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-3-[3-(4-methylsulfinylphenyl)phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazole is sourced from PubChem (CID 118431636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).