5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole

C15H9ClF10N2OS — CID 86644455

IUPAC5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole
SMILESCc1cc(F)c(-n2nc(OC(F)(F)C(F)C(F)(F)F)cc2Cl)cc1SCC(F)(F)F
InChIInChI=1S/C15H9ClF10N2OS/c1-6-2-7(17)8(3-9(6)30-5-13(19,20)21)28-10(16)4-11(27-28)29-15(25,26)12(18)14(22,23)24/h2-4,12H,5H2,1H3
InChIKeyBGRXNZCQALGVIE-UHFFFAOYSA-N
MW490.75 g/mol
LogP6.50
Rot. Bonds6

About 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole

5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole (PubChem CID 86644455) has the molecular formula C15H9ClF10N2OS and a molecular weight of 490.75 g/mol. Its IUPAC name is 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole.

Molecular Properties

Compound Name5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole
PubChem CID86644455
Molecular FormulaC15H9ClF10N2OS
Molecular Weight490.75 g/mol
Exact Mass490.00
IUPAC Name5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole
SMILESCc1cc(F)c(-n2nc(OC(F)(F)C(F)C(F)(F)F)cc2Cl)cc1SCC(F)(F)F
InChIInChI=1S/C15H9ClF10N2OS/c1-6-2-7(17)8(3-9(6)30-5-13(19,20)21)28-10(16)4-11(27-28)29-15(25,26)12(18)14(22,23)24/h2-4,12H,5H2,1H3
InChIKeyBGRXNZCQALGVIE-UHFFFAOYSA-N
XLogP6.50
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.75
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole?
The IUPAC name of 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole (CID 86644455) is 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole.
What is the SMILES notation for 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole?
The canonical SMILES for 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole is Cc1cc(F)c(-n2nc(OC(F)(F)C(F)C(F)(F)F)cc2Cl)cc1SCC(F)(F)F.
What is the InChIKey of 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole?
The InChIKey is BGRXNZCQALGVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF10N2OS/c1-6-2-7(17)8(3-9(6)30-5-13(19,20)21)28-10(16)4-11(27-28)29-15(25,26)12(18)14(22,23)24/h2-4,12H,5H2,1H3.
What are the key properties of 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole?
5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole has a molecular weight of 490.75 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole is sourced from PubChem (CID 86644455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).