N-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

C18H24F3N3O3S — CID 58757367

IUPACN-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(C(C)O)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C18H24F3N3O3S/c1-5-24-16(10-15(22-24)12(2)25)13-7-6-8-14(9-13)17(3,4)23-28(26,27)11-18(19,20)21/h6-10,12,23,25H,5,11H2,1-4H3
InChIKeyXZHUQKDPQZMBFO-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.34
Rot. Bonds7

About N-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

N-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 58757367) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID58757367
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC NameN-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(C(C)O)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C18H24F3N3O3S/c1-5-24-16(10-15(22-24)12(2)25)13-7-6-8-14(9-13)17(3,4)23-28(26,27)11-18(19,20)21/h6-10,12,23,25H,5,11H2,1-4H3
InChIKeyXZHUQKDPQZMBFO-UHFFFAOYSA-N
XLogP3.34
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.34
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
2,2,2-Trifluoroethanesulfonic acid {1-[3-(3-hydroxymethyl-1-methyl-1h-pyrazol-5-yl)-phenyl]-1-methylethyl}-amide
CID 58757355
2,2,2-Trifluoroethanesulfonic acid {1-[3-(3-dimethoxymethyl-1-methyl-1h-pyrazol-5-yl)-phenyl]-1-methylethyl}-amide
CID 58757362
cyclohexyl{1-ethyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}methanol
CID 66777663
[1-hexyl-3-(4-trifluoromethylphenyl)-1H-pyrazol-5-yl]methanol
CID 68912077
N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]ethanesulfonamide
CID 71274705
N-[3-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]oxetan-3-yl]-2,2,2-trifluoroethanesulfonamide
CID 89418683

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 58757367) is N-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(C(C)O)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of N-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is XZHUQKDPQZMBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3S/c1-5-24-16(10-15(22-24)12(2)25)13-7-6-8-14(9-13)17(3,4)23-28(26,27)11-18(19,20)21/h6-10,12,23,25H,5,11H2,1-4H3.
What are the key properties of N-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 419.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-ethyl-3-(1-hydroxyethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 58757367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).