S-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate

C15H15F3N2OS — CID 143397996

IUPACS-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate
SMILESCCn1nc(C(=O)Sc2ccc(C)cc2)c(C(F)(F)F)c1C
InChIInChI=1S/C15H15F3N2OS/c1-4-20-10(3)12(15(16,17)18)13(19-20)14(21)22-11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3
InChIKeyHRAUMCKZWAUNNM-UHFFFAOYSA-N
MW328.36 g/mol
LogP4.47
Rot. Bonds3

About S-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate

S-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate (PubChem CID 143397996) has the molecular formula C15H15F3N2OS and a molecular weight of 328.36 g/mol. Its IUPAC name is S-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate
PubChem CID143397996
Molecular FormulaC15H15F3N2OS
Molecular Weight328.36 g/mol
Exact Mass328.09
IUPAC NameS-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate
SMILESCCn1nc(C(=O)Sc2ccc(C)cc2)c(C(F)(F)F)c1C
InChIInChI=1S/C15H15F3N2OS/c1-4-20-10(3)12(15(16,17)18)13(19-20)14(21)22-11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3
InChIKeyHRAUMCKZWAUNNM-UHFFFAOYSA-N
XLogP4.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-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-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
The IUPAC name of S-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate (CID 143397996) is S-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
The canonical SMILES for S-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate is CCn1nc(C(=O)Sc2ccc(C)cc2)c(C(F)(F)F)c1C.
What is the InChIKey of S-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
The InChIKey is HRAUMCKZWAUNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2OS/c1-4-20-10(3)12(15(16,17)18)13(19-20)14(21)22-11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3.
What are the key properties of S-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate?
S-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate has a molecular weight of 328.36 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 1-ethyl-5-methyl-4-(trifluoromethyl)pyrazole-3-carbothioate is sourced from PubChem (CID 143397996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).