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

C19H16F4N2O2S — CID 22745907

IUPAC3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole
SMILESCc1ccc(-c2cc(C(F)F)nn2-c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1C
InChIInChI=1S/C19H16F4N2O2S/c1-10-4-5-12(6-11(10)2)17-9-16(19(22)23)24-25(17)13-7-14(20)18(15(21)8-13)28(3,26)27/h4-9,19H,1-3H3
InChIKeyONKQXJAHQMWZEK-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.78
Rot. Bonds4

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

3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole (PubChem CID 22745907) has the molecular formula C19H16F4N2O2S and a molecular weight of 412.41 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole
PubChem CID22745907
Molecular FormulaC19H16F4N2O2S
Molecular Weight412.41 g/mol
Exact Mass412.09
IUPAC Name3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole
SMILESCc1ccc(-c2cc(C(F)F)nn2-c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1C
InChIInChI=1S/C19H16F4N2O2S/c1-10-4-5-12(6-11(10)2)17-9-16(19(22)23)24-25(17)13-7-14(20)18(15(21)8-13)28(3,26)27/h4-9,19H,1-3H3
InChIKeyONKQXJAHQMWZEK-UHFFFAOYSA-N
XLogP4.78
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole?
The IUPAC name of 3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole (CID 22745907) is 3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole?
The canonical SMILES for 3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole is Cc1ccc(-c2cc(C(F)F)nn2-c2cc(F)c(S(C)(=O)=O)c(F)c2)cc1C.
What is the InChIKey of 3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole?
The InChIKey is ONKQXJAHQMWZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O2S/c1-10-4-5-12(6-11(10)2)17-9-16(19(22)23)24-25(17)13-7-14(20)18(15(21)8-13)28(3,26)27/h4-9,19H,1-3H3.
What are the key properties of 3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole?
3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole has a molecular weight of 412.41 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole is sourced from PubChem (CID 22745907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).