2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline

C12H12F3N3O2S — CID 81176183

IUPAC2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)(=O)CCn1cccn1
InChIInChI=1S/C12H12F3N3O2S/c13-12(14,15)9-2-3-11(10(16)8-9)21(19,20)7-6-18-5-1-4-17-18/h1-5,8H,6-7,16H2
InChIKeyOCRYQHBEZCKYTI-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.96
Rot. Bonds4

About 2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline

2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline (PubChem CID 81176183) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline
PubChem CID81176183
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)(=O)CCn1cccn1
InChIInChI=1S/C12H12F3N3O2S/c13-12(14,15)9-2-3-11(10(16)8-9)21(19,20)7-6-18-5-1-4-17-18/h1-5,8H,6-7,16H2
InChIKeyOCRYQHBEZCKYTI-UHFFFAOYSA-N
XLogP1.96
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline (CID 81176183) is 2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1S(=O)(=O)CCn1cccn1.
What is the InChIKey of 2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline?
The InChIKey is OCRYQHBEZCKYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c13-12(14,15)9-2-3-11(10(16)8-9)21(19,20)7-6-18-5-1-4-17-18/h1-5,8H,6-7,16H2.
What are the key properties of 2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline?
2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline has a molecular weight of 319.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81176183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).