S-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate

C14H11F5N2OS — CID 143397995

IUPACS-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate
SMILESCCc1c(C(F)(F)F)c(C(=O)Sc2ccc(F)cc2F)nn1C
InChIInChI=1S/C14H11F5N2OS/c1-3-9-11(14(17,18)19)12(20-21(9)2)13(22)23-10-5-4-7(15)6-8(10)16/h4-6H,3H2,1-2H3
InChIKeyYWMGKBHWYLYIJF-UHFFFAOYSA-N
MW350.31 g/mol
LogP4.21
Rot. Bonds3

About S-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate

S-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate (PubChem CID 143397995) has the molecular formula C14H11F5N2OS and a molecular weight of 350.31 g/mol. Its IUPAC name is S-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate.

Molecular Properties

Compound NameS-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate
PubChem CID143397995
Molecular FormulaC14H11F5N2OS
Molecular Weight350.31 g/mol
Exact Mass350.05
IUPAC NameS-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate
SMILESCCc1c(C(F)(F)F)c(C(=O)Sc2ccc(F)cc2F)nn1C
InChIInChI=1S/C14H11F5N2OS/c1-3-9-11(14(17,18)19)12(20-21(9)2)13(22)23-10-5-4-7(15)6-8(10)16/h4-6H,3H2,1-2H3
InChIKeyYWMGKBHWYLYIJF-UHFFFAOYSA-N
XLogP4.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
The IUPAC name of S-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate (CID 143397995) is S-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate.
What is the SMILES notation for S-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
The canonical SMILES for S-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate is CCc1c(C(F)(F)F)c(C(=O)Sc2ccc(F)cc2F)nn1C.
What is the InChIKey of S-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
The InChIKey is YWMGKBHWYLYIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5N2OS/c1-3-9-11(14(17,18)19)12(20-21(9)2)13(22)23-10-5-4-7(15)6-8(10)16/h4-6H,3H2,1-2H3.
What are the key properties of S-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
S-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate has a molecular weight of 350.31 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate is sourced from PubChem (CID 143397995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).