1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole

C19H12F8N2O3S — CID 10278638

IUPAC1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole
SMILESCc1cc(-c2cc(C(F)(F)F)nn2-c2cc(F)c(S(C)(=O)=O)c(F)c2)ccc1OC(F)(F)F
InChIInChI=1S/C19H12F8N2O3S/c1-9-5-10(3-4-15(9)32-19(25,26)27)14-8-16(18(22,23)24)28-29(14)11-6-12(20)17(13(21)7-11)33(2,30)31/h3-8H,1-2H3
InChIKeyCMDUSHJXXQAZTC-UHFFFAOYSA-N
MW500.37 g/mol
LogP5.45
Rot. Bonds4

About 1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole

1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 10278638) has the molecular formula C19H12F8N2O3S and a molecular weight of 500.37 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID10278638
Molecular FormulaC19H12F8N2O3S
Molecular Weight500.37 g/mol
Exact Mass500.04
IUPAC Name1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole
SMILESCc1cc(-c2cc(C(F)(F)F)nn2-c2cc(F)c(S(C)(=O)=O)c(F)c2)ccc1OC(F)(F)F
InChIInChI=1S/C19H12F8N2O3S/c1-9-5-10(3-4-15(9)32-19(25,26)27)14-8-16(18(22,23)24)28-29(14)11-6-12(20)17(13(21)7-11)33(2,30)31/h3-8H,1-2H3
InChIKeyCMDUSHJXXQAZTC-UHFFFAOYSA-N
XLogP5.45
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.37
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole (CID 10278638) is 1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole is Cc1cc(-c2cc(C(F)(F)F)nn2-c2cc(F)c(S(C)(=O)=O)c(F)c2)ccc1OC(F)(F)F.
What is the InChIKey of 1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is CMDUSHJXXQAZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F8N2O3S/c1-9-5-10(3-4-15(9)32-19(25,26)27)14-8-16(18(22,23)24)28-29(14)11-6-12(20)17(13(21)7-11)33(2,30)31/h3-8H,1-2H3.
What are the key properties of 1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole?
1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 500.37 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 10278638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).