3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine

C14H11F8N3S — CID 175197704

IUPAC3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
SMILESCCSc1cc(-n2ccc(C(F)(F)F)n2)cnc1CC(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F8N3S/c1-2-26-10-5-8(25-4-3-11(24-25)13(17,18)19)7-23-9(10)6-12(15,16)14(20,21)22/h3-5,7H,2,6H2,1H3
InChIKeyPLRLYEICESLQTB-UHFFFAOYSA-N
MW405.31 g/mol
LogP5.14
Rot. Bonds5

About 3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine

3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine (PubChem CID 175197704) has the molecular formula C14H11F8N3S and a molecular weight of 405.31 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
PubChem CID175197704
Molecular FormulaC14H11F8N3S
Molecular Weight405.31 g/mol
Exact Mass405.05
IUPAC Name3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
SMILESCCSc1cc(-n2ccc(C(F)(F)F)n2)cnc1CC(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F8N3S/c1-2-26-10-5-8(25-4-3-11(24-25)13(17,18)19)7-23-9(10)6-12(15,16)14(20,21)22/h3-5,7H,2,6H2,1H3
InChIKeyPLRLYEICESLQTB-UHFFFAOYSA-N
XLogP5.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.31
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Ethylthio)-6-(pyridin-2-yl)pyridazine
CID 7207299
Pyridine, 3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-
CID 11218127
5-Pyrazol-1-yl-2-trifluoromethyl-pyridine
CID 117753263
2-Methylsulfanylpyrazolo[1,5-a]pyridine
CID 83680693
4-Ethylsulfanyl-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine
CID 50772078
1-Octyl-3-(2-pyridinyl)-5-(trifluoromethyl)-1H-pyrazole
CID 85737361
2-[1-(3-Fluoro-5-pyridin-4-ylsulfanylphenyl)pyrazol-3-yl]pyridine
CID 10215442
N-(2,4-difluorophenyl)-N-[1-methyl-5-pyridin-2-ylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]formamide
CID 53677295
3-[4-(4,4,4-Trifluoro-butylsulfanyl)-1H-pyrazol-3-yl]-pyridine
CID 57548075
1-Methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium
CID 59757560
2-[2-Methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridine
CID 60105093
3-[4-(4,4-Difluoro-but-3enylsulfanyl)-1H-pyrazol-3-yl]-pyridine
CID 67284802

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The IUPAC name of 3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine (CID 175197704) is 3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The canonical SMILES for 3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine is CCSc1cc(-n2ccc(C(F)(F)F)n2)cnc1CC(F)(F)C(F)(F)F.
What is the InChIKey of 3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The InChIKey is PLRLYEICESLQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F8N3S/c1-2-26-10-5-8(25-4-3-11(24-25)13(17,18)19)7-23-9(10)6-12(15,16)14(20,21)22/h3-5,7H,2,6H2,1H3.
What are the key properties of 3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine?
3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine has a molecular weight of 405.31 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 175197704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).