4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline

C11H10F3N3S — CID 57436893

IUPAC4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCSc1cc(C(F)(F)F)nn1-c1ccc(N)cc1
InChIInChI=1S/C11H10F3N3S/c1-18-10-6-9(11(12,13)14)16-17(10)8-4-2-7(15)3-5-8/h2-6H,15H2,1H3
InChIKeyOKCQIGNEOYHFBX-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.20
Rot. Bonds2

About 4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline

4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 57436893) has the molecular formula C11H10F3N3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID57436893
Molecular FormulaC11H10F3N3S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCSc1cc(C(F)(F)F)nn1-c1ccc(N)cc1
InChIInChI=1S/C11H10F3N3S/c1-18-10-6-9(11(12,13)14)16-17(10)8-4-2-7(15)3-5-8/h2-6H,15H2,1H3
InChIKeyOKCQIGNEOYHFBX-UHFFFAOYSA-N
XLogP3.20
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline 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 4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 57436893) is 4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline is CSc1cc(C(F)(F)F)nn1-c1ccc(N)cc1.
What is the InChIKey of 4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is OKCQIGNEOYHFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3S/c1-18-10-6-9(11(12,13)14)16-17(10)8-4-2-7(15)3-5-8/h2-6H,15H2,1H3.
What are the key properties of 4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 273.28 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 57436893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).