1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole

C16H15F7N2O2S — CID 86644444

IUPAC1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole
SMILESCc1cc(F)c(-n2nc(OCCC(F)(F)F)cc2C)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C16H15F7N2O2S/c1-9-5-11(17)12(7-13(9)28(26)8-16(21,22)23)25-10(2)6-14(24-25)27-4-3-15(18,19)20/h5-7H,3-4,8H2,1-2H3
InChIKeyZPMIUAHYQJQOGC-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.63
Rot. Bonds6

About 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole (PubChem CID 86644444) has the molecular formula C16H15F7N2O2S and a molecular weight of 432.36 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole
PubChem CID86644444
Molecular FormulaC16H15F7N2O2S
Molecular Weight432.36 g/mol
Exact Mass432.07
IUPAC Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole
SMILESCc1cc(F)c(-n2nc(OCCC(F)(F)F)cc2C)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C16H15F7N2O2S/c1-9-5-11(17)12(7-13(9)28(26)8-16(21,22)23)25-10(2)6-14(24-25)27-4-3-15(18,19)20/h5-7H,3-4,8H2,1-2H3
InChIKeyZPMIUAHYQJQOGC-UHFFFAOYSA-N
XLogP4.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole (CID 86644444) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole is Cc1cc(F)c(-n2nc(OCCC(F)(F)F)cc2C)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole?
The InChIKey is ZPMIUAHYQJQOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F7N2O2S/c1-9-5-11(17)12(7-13(9)28(26)8-16(21,22)23)25-10(2)6-14(24-25)27-4-3-15(18,19)20/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole?
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole has a molecular weight of 432.36 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole is sourced from PubChem (CID 86644444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).