2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole

C14H9Cl2F5N2S — CID 18614774

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole
SMILESCSC1c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2CC1(F)F
InChIInChI=1S/C14H9Cl2F5N2S/c1-24-12-7-5-23(22-10(7)4-13(12,17)18)11-8(15)2-6(3-9(11)16)14(19,20)21/h2-3,5,12H,4H2,1H3
InChIKeyJGEQLOUOERLPPT-UHFFFAOYSA-N
MW403.20 g/mol
LogP5.79
Rot. Bonds2

About 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole (PubChem CID 18614774) has the molecular formula C14H9Cl2F5N2S and a molecular weight of 403.20 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole
PubChem CID18614774
Molecular FormulaC14H9Cl2F5N2S
Molecular Weight403.20 g/mol
Exact Mass401.98
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole
SMILESCSC1c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2CC1(F)F
InChIInChI=1S/C14H9Cl2F5N2S/c1-24-12-7-5-23(22-10(7)4-13(12,17)18)11-8(15)2-6(3-9(11)16)14(19,20)21/h2-3,5,12H,4H2,1H3
InChIKeyJGEQLOUOERLPPT-UHFFFAOYSA-N
XLogP5.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.20
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole (CID 18614774) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole is CSC1c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2CC1(F)F.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole?
The InChIKey is JGEQLOUOERLPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F5N2S/c1-24-12-7-5-23(22-10(7)4-13(12,17)18)11-8(15)2-6(3-9(11)16)14(19,20)21/h2-3,5,12H,4H2,1H3.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole has a molecular weight of 403.20 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,5-difluoro-4-methylsulfanyl-4,6-dihydrocyclopenta[c]pyrazole is sourced from PubChem (CID 18614774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).