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

C17H9Cl2F5N2O2S — CID 22746898

IUPAC1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cc(F)c(-c2cc(C(F)(F)F)nn2-c2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C17H9Cl2F5N2O2S/c1-29(27,28)15-6-12(20)9(5-13(15)21)14-7-16(17(22,23)24)25-26(14)8-2-3-10(18)11(19)4-8/h2-7H,1H3
InChIKeyCKSQJROTDCDLBJ-UHFFFAOYSA-N
MW471.23 g/mol
LogP5.55
Rot. Bonds3

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

1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 22746898) has the molecular formula C17H9Cl2F5N2O2S and a molecular weight of 471.23 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID22746898
Molecular FormulaC17H9Cl2F5N2O2S
Molecular Weight471.23 g/mol
Exact Mass469.97
IUPAC Name1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cc(F)c(-c2cc(C(F)(F)F)nn2-c2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C17H9Cl2F5N2O2S/c1-29(27,28)15-6-12(20)9(5-13(15)21)14-7-16(17(22,23)24)25-26(14)8-2-3-10(18)11(19)4-8/h2-7H,1H3
InChIKeyCKSQJROTDCDLBJ-UHFFFAOYSA-N
XLogP5.55
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.23
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (CID 22746898) is 1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cc(F)c(-c2cc(C(F)(F)F)nn2-c2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is CKSQJROTDCDLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F5N2O2S/c1-29(27,28)15-6-12(20)9(5-13(15)21)14-7-16(17(22,23)24)25-26(14)8-2-3-10(18)11(19)4-8/h2-7H,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 471.23 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22746898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).