5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

C14H10F8N2S — CID 58542570

IUPAC5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1SCc1ccccc1
InChIInChI=1S/C14H10F8N2S/c1-24-11(25-7-8-5-3-2-4-6-8)9(13(17,18)19)10(23-24)12(15,16)14(20,21)22/h2-6H,7H2,1H3
InChIKeyCLJZMOWHDQFGTA-UHFFFAOYSA-N
MW390.30 g/mol
LogP5.39
Rot. Bonds4

About 5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (PubChem CID 58542570) has the molecular formula C14H10F8N2S and a molecular weight of 390.30 g/mol. Its IUPAC name is 5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
PubChem CID58542570
Molecular FormulaC14H10F8N2S
Molecular Weight390.30 g/mol
Exact Mass390.04
IUPAC Name5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1SCc1ccccc1
InChIInChI=1S/C14H10F8N2S/c1-24-11(25-7-8-5-3-2-4-6-8)9(13(17,18)19)10(23-24)12(15,16)14(20,21)22/h2-6H,7H2,1H3
InChIKeyCLJZMOWHDQFGTA-UHFFFAOYSA-N
XLogP5.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (CID 58542570) is 5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is CLJZMOWHDQFGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F8N2S/c1-24-11(25-7-8-5-3-2-4-6-8)9(13(17,18)19)10(23-24)12(15,16)14(20,21)22/h2-6H,7H2,1H3.
What are the key properties of 5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 390.30 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 58542570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).