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

C15H11F10N3O2S — CID 86644438

IUPAC1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-amine
SMILESCc1cc(F)c(-n2nc(OC(F)(F)C(F)OC(F)(F)F)cc2N)cc1SCC(F)(F)F
InChIInChI=1S/C15H11F10N3O2S/c1-6-2-7(16)8(3-9(6)31-5-13(18,19)20)28-10(26)4-11(27-28)29-14(21,22)12(17)30-15(23,24)25/h2-4,12H,5,26H2,1H3
InChIKeyYCUPTUXRJDZLHF-UHFFFAOYSA-N
MW487.32 g/mol
LogP5.36
Rot. Bonds7

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

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-amine (PubChem CID 86644438) has the molecular formula C15H11F10N3O2S and a molecular weight of 487.32 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-amine.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-amine
PubChem CID86644438
Molecular FormulaC15H11F10N3O2S
Molecular Weight487.32 g/mol
Exact Mass487.04
IUPAC Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-amine
SMILESCc1cc(F)c(-n2nc(OC(F)(F)C(F)OC(F)(F)F)cc2N)cc1SCC(F)(F)F
InChIInChI=1S/C15H11F10N3O2S/c1-6-2-7(16)8(3-9(6)31-5-13(18,19)20)28-10(26)4-11(27-28)29-14(21,22)12(17)30-15(23,24)25/h2-4,12H,5,26H2,1H3
InChIKeyYCUPTUXRJDZLHF-UHFFFAOYSA-N
XLogP5.36
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.32
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-amine?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-amine (CID 86644438) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-amine.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-amine?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-amine is Cc1cc(F)c(-n2nc(OC(F)(F)C(F)OC(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-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-amine?
The InChIKey is YCUPTUXRJDZLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F10N3O2S/c1-6-2-7(16)8(3-9(6)31-5-13(18,19)20)28-10(26)4-11(27-28)29-14(21,22)12(17)30-15(23,24)25/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-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-amine?
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-amine has a molecular weight of 487.32 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-trifluoro-2-(trifluoromethoxy)ethoxy]pyrazol-5-amine is sourced from PubChem (CID 86644438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).