2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline

C12H12F3N3O3S — CID 171391063

IUPAC2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline
SMILESCCS(=O)(=O)n1cc(-c2ccc(OC(F)(F)F)cc2N)cn1
InChIInChI=1S/C12H12F3N3O3S/c1-2-22(19,20)18-7-8(6-17-18)10-4-3-9(5-11(10)16)21-12(13,14)15/h3-7H,2,16H2,1H3
InChIKeySBOAFCAQWUKXNO-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.23
Rot. Bonds4

About 2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline

2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline (PubChem CID 171391063) has the molecular formula C12H12F3N3O3S and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline
PubChem CID171391063
Molecular FormulaC12H12F3N3O3S
Molecular Weight335.31 g/mol
Exact Mass335.06
IUPAC Name2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline
SMILESCCS(=O)(=O)n1cc(-c2ccc(OC(F)(F)F)cc2N)cn1
InChIInChI=1S/C12H12F3N3O3S/c1-2-22(19,20)18-7-8(6-17-18)10-4-3-9(5-11(10)16)21-12(13,14)15/h3-7H,2,16H2,1H3
InChIKeySBOAFCAQWUKXNO-UHFFFAOYSA-N
XLogP2.23
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline
CID 171391053
2-(4-methylphenyl)-5-(trifluoromethoxy)aniline
CID 146015319
2-(4-fluorophenyl)-5-(trifluoromethoxy)aniline
CID 146015322
2-ethyl-5-methyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]pyridin-3-amine
CID 142189252
5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-b]pyridazine
CID 134541735
6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)imidazo[1,2-a]pyrimidine
CID 134543915
3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 163884283
2-(2-fluoro-5-methylphenyl)-5-(trifluoromethoxy)aniline
CID 172676635
5-phenylmethoxy-2-[3-(trifluoromethoxy)phenyl]aniline
CID 172674848
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
2-[4-[2-(cyclopropylmethoxy)-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethanamine
CID 171115544
3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid
CID 175730003

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline?
The IUPAC name of 2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline (CID 171391063) is 2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline?
The canonical SMILES for 2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline is CCS(=O)(=O)n1cc(-c2ccc(OC(F)(F)F)cc2N)cn1.
What is the InChIKey of 2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline?
The InChIKey is SBOAFCAQWUKXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3S/c1-2-22(19,20)18-7-8(6-17-18)10-4-3-9(5-11(10)16)21-12(13,14)15/h3-7H,2,16H2,1H3.
What are the key properties of 2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline?
2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline has a molecular weight of 335.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonylpyrazol-4-yl)-5-(trifluoromethoxy)aniline is sourced from PubChem (CID 171391063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).