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

C15H11F10N3OS — CID 86644424

IUPAC1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazol-5-amine
SMILESCc1cc(F)c(-n2nc(OC(F)(F)C(F)C(F)(F)F)cc2N)cc1SCC(F)(F)F
InChIInChI=1S/C15H11F10N3OS/c1-6-2-7(16)8(3-9(6)30-5-13(18,19)20)28-10(26)4-11(27-28)29-15(24,25)12(17)14(21,22)23/h2-4,12H,5,26H2,1H3
InChIKeyOCJLCYRHJMLCAF-UHFFFAOYSA-N
MW471.32 g/mol
LogP5.43
Rot. Bonds6

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

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazol-5-amine (PubChem CID 86644424) has the molecular formula C15H11F10N3OS and a molecular weight of 471.32 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazol-5-amine.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazol-5-amine
PubChem CID86644424
Molecular FormulaC15H11F10N3OS
Molecular Weight471.32 g/mol
Exact Mass471.05
IUPAC Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazol-5-amine
SMILESCc1cc(F)c(-n2nc(OC(F)(F)C(F)C(F)(F)F)cc2N)cc1SCC(F)(F)F
InChIInChI=1S/C15H11F10N3OS/c1-6-2-7(16)8(3-9(6)30-5-13(18,19)20)28-10(26)4-11(27-28)29-15(24,25)12(17)14(21,22)23/h2-4,12H,5,26H2,1H3
InChIKeyOCJLCYRHJMLCAF-UHFFFAOYSA-N
XLogP5.43
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.32
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazol-5-amine?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazol-5-amine (CID 86644424) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazol-5-amine.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazol-5-amine?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazol-5-amine is Cc1cc(F)c(-n2nc(OC(F)(F)C(F)C(F)(F)F)cc2N)cc1SCC(F)(F)F.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazol-5-amine?
The InChIKey is OCJLCYRHJMLCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F10N3OS/c1-6-2-7(16)8(3-9(6)30-5-13(18,19)20)28-10(26)4-11(27-28)29-15(24,25)12(17)14(21,22)23/h2-4,12H,5,26H2,1H3.
What are the key properties of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazol-5-amine?
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazol-5-amine has a molecular weight of 471.32 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazol-5-amine is sourced from PubChem (CID 86644424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).