N-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

C18H24F3N3O2S — CID 58757370

IUPACN-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCc1cc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)n(CC)n1
InChIInChI=1S/C18H24F3N3O2S/c1-5-15-11-16(24(6-2)22-15)13-8-7-9-14(10-13)17(3,4)23-27(25,26)12-18(19,20)21/h7-11,23H,5-6,12H2,1-4H3
InChIKeyOLOGJVVTBJGDLI-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.85
Rot. Bonds7

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

N-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 58757370) has the molecular formula C18H24F3N3O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is N-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID58757370
Molecular FormulaC18H24F3N3O2S
Molecular Weight403.47 g/mol
Exact Mass403.15
IUPAC NameN-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCc1cc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)n(CC)n1
InChIInChI=1S/C18H24F3N3O2S/c1-5-15-11-16(24(6-2)22-15)13-8-7-9-14(10-13)17(3,4)23-27(25,26)12-18(19,20)21/h7-11,23H,5-6,12H2,1-4H3
InChIKeyOLOGJVVTBJGDLI-UHFFFAOYSA-N
XLogP3.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 58757370) is N-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is CCc1cc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)n(CC)n1.
What is the InChIKey of N-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is OLOGJVVTBJGDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2S/c1-5-15-11-16(24(6-2)22-15)13-8-7-9-14(10-13)17(3,4)23-27(25,26)12-18(19,20)21/h7-11,23H,5-6,12H2,1-4H3.
What are the key properties of N-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 403.47 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,3-diethylpyrazol-5-yl)phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 58757370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).