2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide

C16H20F3N3O3S — CID 58757355

IUPAC2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide
SMILESCn1nc(CO)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O3S/c1-15(2,21-26(24,25)10-16(17,18)19)12-6-4-5-11(7-12)14-8-13(9-23)20-22(14)3/h4-8,21,23H,9-10H2,1-3H3
InChIKeyHPCMLKSBKLIEIT-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.30
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide

2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide (PubChem CID 58757355) has the molecular formula C16H20F3N3O3S and a molecular weight of 391.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide
PubChem CID58757355
Molecular FormulaC16H20F3N3O3S
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC Name2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide
SMILESCn1nc(CO)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O3S/c1-15(2,21-26(24,25)10-16(17,18)19)12-6-4-5-11(7-12)14-8-13(9-23)20-22(14)3/h4-8,21,23H,9-10H2,1-3H3
InChIKeyHPCMLKSBKLIEIT-UHFFFAOYSA-N
XLogP2.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,6-Dimethylheptan-4-yl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol
CID 11326428
1-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanol
CID 16122504
N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 71806357
1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 71806237
N-[2-[4-[[3-butyl-1-ethyl-5-(hydroxymethyl)pyrazol-4-yl]methyl]phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 20093316
N-[4'-[[1-Ethyl-5-(hydroxymethyl)-3-propyl-1H-pyrazol-4-yl]methyl][1,1'-biphenyl]-2-yl]trifluoromethanesulphonamide
CID 20093324
(1-Methyl-3-(4-(trifluoromethyl)phenyl)-1H-pyrazol-5-YL)methanol
CID 44818671
2,2,2-Trifluoroethanesulfonic acid {1-[3-(3-dimethoxymethyl-1-methyl-1h-pyrazol-5-yl)-phenyl]-1-methylethyl}-amide
CID 58757362
2,2,2-Trifluoroethanesulfonic acid (1-{3-[1-ethyl-3-(1-hydroxyethyl)-1H-pyrazol-5-yl]-phenyl}-1-methylethyl)-amide
CID 58757367
[1-hexyl-3-(4-trifluoromethylphenyl)-1H-pyrazol-5-yl]methanol
CID 68912077
[5-(4-fluoro-3-trifluoromethyl-phenyl)-2-methyl-2H-pyrazol-3-yl]-methanol
CID 69280241
N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide
CID 71274705

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide (CID 58757355) is 2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide is Cn1nc(CO)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide?
The InChIKey is HPCMLKSBKLIEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3S/c1-15(2,21-26(24,25)10-16(17,18)19)12-6-4-5-11(7-12)14-8-13(9-23)20-22(14)3/h4-8,21,23H,9-10H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide?
2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide has a molecular weight of 391.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[3-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]ethanesulfonamide is sourced from PubChem (CID 58757355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).