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

C15H12F9N3OS — CID 86644427

IUPAC1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-amine
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2N)cc1SCC(F)(F)F
InChIInChI=1S/C15H12F9N3OS/c1-7-2-8(16)9(3-10(7)29-6-14(19,20)21)27-11(25)4-12(26-27)28-5-13(17,18)15(22,23)24/h2-4H,5-6,25H2,1H3
InChIKeyRSLWTFKJWKXDSD-UHFFFAOYSA-N
MW453.33 g/mol
LogP5.13
Rot. Bonds6

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

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-amine (PubChem CID 86644427) has the molecular formula C15H12F9N3OS and a molecular weight of 453.33 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-amine.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-amine
PubChem CID86644427
Molecular FormulaC15H12F9N3OS
Molecular Weight453.33 g/mol
Exact Mass453.06
IUPAC Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-amine
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2N)cc1SCC(F)(F)F
InChIInChI=1S/C15H12F9N3OS/c1-7-2-8(16)9(3-10(7)29-6-14(19,20)21)27-11(25)4-12(26-27)28-5-13(17,18)15(22,23)24/h2-4H,5-6,25H2,1H3
InChIKeyRSLWTFKJWKXDSD-UHFFFAOYSA-N
XLogP5.13
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-amine?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-amine (CID 86644427) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-amine.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-amine?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-amine is Cc1cc(F)c(-n2nc(OCC(F)(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-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-amine?
The InChIKey is RSLWTFKJWKXDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F9N3OS/c1-7-2-8(16)9(3-10(7)29-6-14(19,20)21)27-11(25)4-12(26-27)28-5-13(17,18)15(22,23)24/h2-4H,5-6,25H2,1H3.
What are the key properties of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-amine?
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-amine has a molecular weight of 453.33 g/mol, XLogP of 5.13, 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-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-amine is sourced from PubChem (CID 86644427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).