S-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate

C16H16BrF3N2OS — CID 2744633

IUPACS-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate
SMILESCc1nn(C(C)(C)C)c(C(=O)Sc2cccc(C(F)(F)F)c2)c1Br
InChIInChI=1S/C16H16BrF3N2OS/c1-9-12(17)13(22(21-9)15(2,3)4)14(23)24-11-7-5-6-10(8-11)16(18,19)20/h5-8H,1-4H3
InChIKeySPKPDDJLBPJWRE-UHFFFAOYSA-N
MW421.28 g/mol
LogP5.66
Rot. Bonds2

About S-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate

S-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate (PubChem CID 2744633) has the molecular formula C16H16BrF3N2OS and a molecular weight of 421.28 g/mol. Its IUPAC name is S-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate.

Molecular Properties

Compound NameS-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate
PubChem CID2744633
Molecular FormulaC16H16BrF3N2OS
Molecular Weight421.28 g/mol
Exact Mass420.01
IUPAC NameS-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate
SMILESCc1nn(C(C)(C)C)c(C(=O)Sc2cccc(C(F)(F)F)c2)c1Br
InChIInChI=1S/C16H16BrF3N2OS/c1-9-12(17)13(22(21-9)15(2,3)4)14(23)24-11-7-5-6-10(8-11)16(18,19)20/h5-8H,1-4H3
InChIKeySPKPDDJLBPJWRE-UHFFFAOYSA-N
XLogP5.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.28
LogP ≤ 55.66
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] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate?
The IUPAC name of S-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate (CID 2744633) is S-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate.
What is the SMILES notation for S-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate?
The canonical SMILES for S-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate is Cc1nn(C(C)(C)C)c(C(=O)Sc2cccc(C(F)(F)F)c2)c1Br.
What is the InChIKey of S-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate?
The InChIKey is SPKPDDJLBPJWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2OS/c1-9-12(17)13(22(21-9)15(2,3)4)14(23)24-11-7-5-6-10(8-11)16(18,19)20/h5-8H,1-4H3.
What are the key properties of S-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate?
S-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate has a molecular weight of 421.28 g/mol, XLogP of 5.66, 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] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate is sourced from PubChem (CID 2744633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).