S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate

C16H17F3N2OS — CID 2744586

IUPACS-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate
SMILESCn1nc(C(C)(C)C)cc1C(=O)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2OS/c1-15(2,3)13-9-12(21(4)20-13)14(22)23-11-7-5-6-10(8-11)16(17,18)19/h5-9H,1-4H3
InChIKeyLXKREMJNDBQFNM-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.67
Rot. Bonds2

About S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate

S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate (PubChem CID 2744586) has the molecular formula C16H17F3N2OS and a molecular weight of 342.39 g/mol. Its IUPAC name is S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate.

Molecular Properties

Compound NameS-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate
PubChem CID2744586
Molecular FormulaC16H17F3N2OS
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC NameS-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate
SMILESCn1nc(C(C)(C)C)cc1C(=O)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2OS/c1-15(2,3)13-9-12(21(4)20-13)14(22)23-11-7-5-6-10(8-11)16(17,18)19/h5-9H,1-4H3
InChIKeyLXKREMJNDBQFNM-UHFFFAOYSA-N
XLogP4.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 78893119
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19478987
3-tert-butyl-1-methyl-N'-(1-methylpyrrole-2-carbonyl)pyrazole-5-carbohydrazide
CID 87033202
3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
CID 87012608
3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid
CID 170887044
methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 67054765
3-tert-butyl-1-methyl-N-naphthalen-2-ylpyrazole-5-carboxamide
CID 78893081
2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104
2-[sulfanyl-[3-(trifluoromethyl)phenyl]sulfanylmethylidene]propanedinitrile
CID 134966443
3-tert-butyl-N-[2-(4-fluorophenyl)propyl]-1-methylpyrazole-5-carboxamide
CID 110279589
1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid
CID 117215965
3-methyl-N-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 91802666

Frequently Asked Questions

What is the IUPAC name of S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate?
The IUPAC name of S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate (CID 2744586) is S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate.
What is the SMILES notation for S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate?
The canonical SMILES for S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate is Cn1nc(C(C)(C)C)cc1C(=O)Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate?
The InChIKey is LXKREMJNDBQFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2OS/c1-15(2,3)13-9-12(21(4)20-13)14(22)23-11-7-5-6-10(8-11)16(17,18)19/h5-9H,1-4H3.
What are the key properties of S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate?
S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate has a molecular weight of 342.39 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate is sourced from PubChem (CID 2744586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).