S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate

C13H12F3N3OS — CID 2744949

IUPACS-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate
SMILESCCn1nc(C)cc1C(=O)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H12F3N3OS/c1-3-19-10(6-8(2)18-19)12(20)21-11-5-4-9(7-17-11)13(14,15)16/h4-7H,3H2,1-2H3
InChIKeyBZLGUSQLPZKCQF-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.56
Rot. Bonds3

About S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate

S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate (PubChem CID 2744949) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate.

Molecular Properties

Compound NameS-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate
PubChem CID2744949
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC NameS-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate
SMILESCCn1nc(C)cc1C(=O)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H12F3N3OS/c1-3-19-10(6-8(2)18-19)12(20)21-11-5-4-9(7-17-11)13(14,15)16/h4-7H,3H2,1-2H3
InChIKeyBZLGUSQLPZKCQF-UHFFFAOYSA-N
XLogP3.56
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate?
The IUPAC name of S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate (CID 2744949) is S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate.
What is the SMILES notation for S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate?
The canonical SMILES for S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate is CCn1nc(C)cc1C(=O)Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate?
The InChIKey is BZLGUSQLPZKCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-3-19-10(6-8(2)18-19)12(20)21-11-5-4-9(7-17-11)13(14,15)16/h4-7H,3H2,1-2H3.
What are the key properties of S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate?
S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate has a molecular weight of 315.32 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-5-methylpyrazole-3-carbothioate is sourced from PubChem (CID 2744949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).