3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole

C17H13F3N2O2S — CID 67736071

IUPAC3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccccc2F)cc1
InChIInChI=1S/C17H13F3N2O2S/c1-25(23,24)12-8-6-11(7-9-12)16-10-14(17(19)20)21-22(16)15-5-3-2-4-13(15)18/h2-10,17H,1H3
InChIKeyCCLHJCYJPUXJFK-UHFFFAOYSA-N
MW366.36 g/mol
LogP4.02
Rot. Bonds4

About 3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole

3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole (PubChem CID 67736071) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole
PubChem CID67736071
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccccc2F)cc1
InChIInChI=1S/C17H13F3N2O2S/c1-25(23,24)12-8-6-11(7-9-12)16-10-14(17(19)20)21-22(16)15-5-3-2-4-13(15)18/h2-10,17H,1H3
InChIKeyCCLHJCYJPUXJFK-UHFFFAOYSA-N
XLogP4.02
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole (CID 67736071) is 3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole is CS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccccc2F)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is CCLHJCYJPUXJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c1-25(23,24)12-8-6-11(7-9-12)16-10-14(17(19)20)21-22(16)15-5-3-2-4-13(15)18/h2-10,17H,1H3.
What are the key properties of 3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole?
3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 366.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 67736071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).