3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide

C16H17BrF3N3O4S — CID 19551944

IUPAC3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C)c1
InChIInChI=1S/C16H17BrF3N3O4S/c1-3-28(26,27)10-4-5-12(24)11(8-10)21-13(25)6-7-23-9(2)14(17)15(22-23)16(18,19)20/h4-5,8,24H,3,6-7H2,1-2H3,(H,21,25)
InChIKeyUNTKBUBJMICDAE-UHFFFAOYSA-N
MW484.29 g/mol
LogP3.50
Rot. Bonds6

About 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide (PubChem CID 19551944) has the molecular formula C16H17BrF3N3O4S and a molecular weight of 484.29 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide
PubChem CID19551944
Molecular FormulaC16H17BrF3N3O4S
Molecular Weight484.29 g/mol
Exact Mass483.01
IUPAC Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C)c1
InChIInChI=1S/C16H17BrF3N3O4S/c1-3-28(26,27)10-4-5-12(24)11(8-10)21-13(25)6-7-23-9(2)14(17)15(22-23)16(18,19)20/h4-5,8,24H,3,6-7H2,1-2H3,(H,21,25)
InChIKeyUNTKBUBJMICDAE-UHFFFAOYSA-N
XLogP3.50
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19550123
methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19551888
2-(4-bromo-5-methylpyrazol-1-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide
CID 19517975
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide
CID 19550125
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(difluoromethoxy)-4-fluorophenyl]propanamide
CID 19551939
4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-methylpyrazole-5-carboxamide
CID 19412305
2-(3-bromo-2-methylindol-1-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)acetamide
CID 52661626
4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19551924
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylamino)acetamide
CID 120703363
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19550163
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19556174
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566637

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide?
The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide (CID 19551944) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide.
What is the SMILES notation for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide?
The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C)c1.
What is the InChIKey of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide?
The InChIKey is UNTKBUBJMICDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3N3O4S/c1-3-28(26,27)10-4-5-12(24)11(8-10)21-13(25)6-7-23-9(2)14(17)15(22-23)16(18,19)20/h4-5,8,24H,3,6-7H2,1-2H3,(H,21,25).
What are the key properties of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide?
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide has a molecular weight of 484.29 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)propanamide is sourced from PubChem (CID 19551944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).