5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole

C17H10Cl2F4N2O2S — CID 10138951

IUPAC5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1cc(F)c(-n2nc(C(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C17H10Cl2F4N2O2S/c1-28(26,27)16-6-11(20)15(5-12(16)21)25-14(7-13(24-25)17(22)23)8-2-3-9(18)10(19)4-8/h2-7,17H,1H3
InChIKeyHEWLHYWEFHJQMY-UHFFFAOYSA-N
MW453.24 g/mol
LogP5.47
Rot. Bonds4

About 5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole

5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole (PubChem CID 10138951) has the molecular formula C17H10Cl2F4N2O2S and a molecular weight of 453.24 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole
PubChem CID10138951
Molecular FormulaC17H10Cl2F4N2O2S
Molecular Weight453.24 g/mol
Exact Mass451.98
IUPAC Name5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1cc(F)c(-n2nc(C(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C17H10Cl2F4N2O2S/c1-28(26,27)16-6-11(20)15(5-12(16)21)25-14(7-13(24-25)17(22)23)8-2-3-9(18)10(19)4-8/h2-7,17H,1H3
InChIKeyHEWLHYWEFHJQMY-UHFFFAOYSA-N
XLogP5.47
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.24
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole (CID 10138951) is 5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole is CS(=O)(=O)c1cc(F)c(-n2nc(C(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of 5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole?
The InChIKey is HEWLHYWEFHJQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F4N2O2S/c1-28(26,27)16-6-11(20)15(5-12(16)21)25-14(7-13(24-25)17(22)23)8-2-3-9(18)10(19)4-8/h2-7,17H,1H3.
What are the key properties of 5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole?
5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole has a molecular weight of 453.24 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 10138951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).