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

C16H17F3N2OS — CID 2746933

IUPACS-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate
SMILESCc1cc(C(=O)Sc2cccc(C(F)(F)F)c2)nn1C(C)(C)C
InChIInChI=1S/C16H17F3N2OS/c1-10-8-13(20-21(10)15(2,3)4)14(22)23-12-7-5-6-11(9-12)16(17,18)19/h5-9H,1-4H3
InChIKeyZAFMVKZGXXEXDH-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.90
Rot. Bonds2

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

S-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate (PubChem CID 2746933) has the molecular formula C16H17F3N2OS and a molecular weight of 342.39 g/mol. Its IUPAC name is S-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate.

Molecular Properties

Compound NameS-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate
PubChem CID2746933
Molecular FormulaC16H17F3N2OS
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC NameS-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate
SMILESCc1cc(C(=O)Sc2cccc(C(F)(F)F)c2)nn1C(C)(C)C
InChIInChI=1S/C16H17F3N2OS/c1-10-8-13(20-21(10)15(2,3)4)14(22)23-12-7-5-6-11(9-12)16(17,18)19/h5-9H,1-4H3
InChIKeyZAFMVKZGXXEXDH-UHFFFAOYSA-N
XLogP4.90
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 ≤ 54.90
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-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate?
The IUPAC name of S-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate (CID 2746933) is S-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate.
What is the SMILES notation for S-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate?
The canonical SMILES for S-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate is Cc1cc(C(=O)Sc2cccc(C(F)(F)F)c2)nn1C(C)(C)C.
What is the InChIKey of S-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate?
The InChIKey is ZAFMVKZGXXEXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2OS/c1-10-8-13(20-21(10)15(2,3)4)14(22)23-12-7-5-6-11(9-12)16(17,18)19/h5-9H,1-4H3.
What are the key properties of S-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate?
S-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate has a molecular weight of 342.39 g/mol, XLogP of 4.90, 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] 1-tert-butyl-5-methylpyrazole-3-carbothioate is sourced from PubChem (CID 2746933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).