S-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate

C17H9Cl2F3N2OS — CID 2808036

IUPACS-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H9Cl2F3N2OS/c18-10-1-5-12(6-2-10)24-15(17(20,21)22)14(9-23-24)16(25)26-13-7-3-11(19)4-8-13/h1-9H
InChIKeyWIBLFHPVEBMXFE-UHFFFAOYSA-N
MW417.24 g/mol
LogP6.13
Rot. Bonds3

About S-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate

S-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate (PubChem CID 2808036) has the molecular formula C17H9Cl2F3N2OS and a molecular weight of 417.24 g/mol. Its IUPAC name is S-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate
PubChem CID2808036
Molecular FormulaC17H9Cl2F3N2OS
Molecular Weight417.24 g/mol
Exact Mass415.98
IUPAC NameS-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H9Cl2F3N2OS/c18-10-1-5-12(6-2-10)24-15(17(20,21)22)14(9-23-24)16(25)26-13-7-3-11(19)4-8-13/h1-9H
InChIKeyWIBLFHPVEBMXFE-UHFFFAOYSA-N
XLogP6.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.24
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-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-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate?
The IUPAC name of S-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate (CID 2808036) is S-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate.
What is the SMILES notation for S-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate?
The canonical SMILES for S-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate is O=C(Sc1ccc(Cl)cc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of S-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate?
The InChIKey is WIBLFHPVEBMXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F3N2OS/c18-10-1-5-12(6-2-10)24-15(17(20,21)22)14(9-23-24)16(25)26-13-7-3-11(19)4-8-13/h1-9H.
What are the key properties of S-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate?
S-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate has a molecular weight of 417.24 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbothioate is sourced from PubChem (CID 2808036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).