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

C14H12BrF3N2OS — CID 2744345

IUPACS-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate
SMILESCCn1nc(C)c(Br)c1C(=O)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12BrF3N2OS/c1-3-20-12(11(15)8(2)19-20)13(21)22-10-6-4-9(5-7-10)14(16,17)18/h4-7H,3H2,1-2H3
InChIKeyRBEINMLFULRCRI-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.93
Rot. Bonds3

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

S-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate (PubChem CID 2744345) has the molecular formula C14H12BrF3N2OS and a molecular weight of 393.23 g/mol. Its IUPAC name is S-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate.

Molecular Properties

Compound NameS-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate
PubChem CID2744345
Molecular FormulaC14H12BrF3N2OS
Molecular Weight393.23 g/mol
Exact Mass391.98
IUPAC NameS-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate
SMILESCCn1nc(C)c(Br)c1C(=O)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12BrF3N2OS/c1-3-20-12(11(15)8(2)19-20)13(21)22-10-6-4-9(5-7-10)14(16,17)18/h4-7H,3H2,1-2H3
InChIKeyRBEINMLFULRCRI-UHFFFAOYSA-N
XLogP4.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromophenyl 3-(tert-butyl)-1-methyl-1H-pyrazole-5-carbothioate
CID 2744587
S-(4-methylphenyl) 2-ethyl-5-methylpyrazole-3-carbothioate
CID 2744217
2-chlorophenyl 4-bromo-1-ethyl-3-methyl-1H-pyrazole-5-carbothioate
CID 2744344
3-bromophenyl 1-ethyl-3-methyl-1H-pyrazole-5-carbothioate
CID 2744546
S-[3-(trifluoromethyl)phenyl] 4-bromo-1-tert-butyl-3-methylpyrazole-5-carbothioate
CID 2744633
S-[3-(trifluoromethyl)phenyl] 1-tert-butyl-5-methylpyrazole-3-carbothioate
CID 2746933
S-(4-methylphenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate
CID 143397991
S-(2,4-difluorophenyl) 5-ethyl-1-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate
CID 143397995
S-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate
CID 143397996
S-(2,4-difluorophenyl) 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbothioate
CID 143398005
S-[3-(trifluoromethyl)phenyl] 2-tert-butyl-5-methylpyrazole-3-carbothioate
CID 2744574
S-[3-(trifluoromethyl)phenyl] 3-tert-butyl-1-methylpyrazole-5-carbothioate
CID 2744586

Frequently Asked Questions

What is the IUPAC name of S-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate?
The IUPAC name of S-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate (CID 2744345) is S-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate.
What is the SMILES notation for S-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate?
The canonical SMILES for S-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate is CCn1nc(C)c(Br)c1C(=O)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate?
The InChIKey is RBEINMLFULRCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2OS/c1-3-20-12(11(15)8(2)19-20)13(21)22-10-6-4-9(5-7-10)14(16,17)18/h4-7H,3H2,1-2H3.
What are the key properties of S-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate?
S-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate has a molecular weight of 393.23 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(trifluoromethyl)phenyl] 4-bromo-1-ethyl-3-methylpyrazole-5-carbothioate is sourced from PubChem (CID 2744345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).