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

C13H9F5N2OS — CID 143398005

IUPACS-(2,4-difluorophenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate
SMILESCc1c(C(F)(F)F)c(C(=O)Sc2ccc(F)cc2F)nn1C
InChIInChI=1S/C13H9F5N2OS/c1-6-10(13(16,17)18)11(19-20(6)2)12(21)22-9-4-3-7(14)5-8(9)15/h3-5H,1-2H3
InChIKeyFBGKTXLZULWKGA-UHFFFAOYSA-N
MW336.29 g/mol
LogP3.96
Rot. Bonds2

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

S-(2,4-difluorophenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate (PubChem CID 143398005) has the molecular formula C13H9F5N2OS and a molecular weight of 336.29 g/mol. Its IUPAC name is S-(2,4-difluorophenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate.

Molecular Properties

Compound NameS-(2,4-difluorophenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate
PubChem CID143398005
Molecular FormulaC13H9F5N2OS
Molecular Weight336.29 g/mol
Exact Mass336.04
IUPAC NameS-(2,4-difluorophenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate
SMILESCc1c(C(F)(F)F)c(C(=O)Sc2ccc(F)cc2F)nn1C
InChIInChI=1S/C13H9F5N2OS/c1-6-10(13(16,17)18)11(19-20(6)2)12(21)22-9-4-3-7(14)5-8(9)15/h3-5H,1-2H3
InChIKeyFBGKTXLZULWKGA-UHFFFAOYSA-N
XLogP3.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 53.96
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) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
The IUPAC name of S-(2,4-difluorophenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate (CID 143398005) is S-(2,4-difluorophenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate.
What is the SMILES notation for S-(2,4-difluorophenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
The canonical SMILES for S-(2,4-difluorophenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate is Cc1c(C(F)(F)F)c(C(=O)Sc2ccc(F)cc2F)nn1C.
What is the InChIKey of S-(2,4-difluorophenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
The InChIKey is FBGKTXLZULWKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5N2OS/c1-6-10(13(16,17)18)11(19-20(6)2)12(21)22-9-4-3-7(14)5-8(9)15/h3-5H,1-2H3.
What are the key properties of S-(2,4-difluorophenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
S-(2,4-difluorophenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate has a molecular weight of 336.29 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,4-difluorophenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate is sourced from PubChem (CID 143398005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).