2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline

C12H12F3N3S — CID 62409725

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline
SMILESCc1cc(Sc2ccc(C(F)(F)F)cc2N)n(C)n1
InChIInChI=1S/C12H12F3N3S/c1-7-5-11(18(2)17-7)19-10-4-3-8(6-9(10)16)12(13,14)15/h3-6H,16H2,1-2H3
InChIKeySEUHWDGHWNOMLK-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.48
Rot. Bonds2

About 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline (PubChem CID 62409725) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline
PubChem CID62409725
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline
SMILESCc1cc(Sc2ccc(C(F)(F)F)cc2N)n(C)n1
InChIInChI=1S/C12H12F3N3S/c1-7-5-11(18(2)17-7)19-10-4-3-8(6-9(10)16)12(13,14)15/h3-6H,16H2,1-2H3
InChIKeySEUHWDGHWNOMLK-UHFFFAOYSA-N
XLogP3.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline (CID 62409725) is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline is Cc1cc(Sc2ccc(C(F)(F)F)cc2N)n(C)n1.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is SEUHWDGHWNOMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-7-5-11(18(2)17-7)19-10-4-3-8(6-9(10)16)12(13,14)15/h3-6H,16H2,1-2H3.
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline?
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 287.31 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 62409725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).