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

C18H24F3N3O4S — CID 58757362

IUPACN-[2-[3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCOC(OC)c1cc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)n(C)n1
InChIInChI=1S/C18H24F3N3O4S/c1-17(2,23-29(25,26)11-18(19,20)21)13-8-6-7-12(9-13)15-10-14(22-24(15)3)16(27-4)28-5/h6-10,16,23H,11H2,1-5H3
InChIKeyCKLCAECWIROKBW-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.10
Rot. Bonds8

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

N-[2-[3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 58757362) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[2-[3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID58757362
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC NameN-[2-[3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCOC(OC)c1cc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)n(C)n1
InChIInChI=1S/C18H24F3N3O4S/c1-17(2,23-29(25,26)11-18(19,20)21)13-8-6-7-12(9-13)15-10-14(22-24(15)3)16(27-4)28-5/h6-10,16,23H,11H2,1-5H3
InChIKeyCKLCAECWIROKBW-UHFFFAOYSA-N
XLogP3.10
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,2-Trifluoro-n-[1-(3-{3-[4-fluorophenoxymethyl]-1-methyl-1h-pyrazol-5-yl}phenyl)-1-methylethyl]ethanesulfonamide
CID 9913245
5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-carboxaldehyde dimethyl acetal
CID 58694831
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-[1-ethyl-3-(1-hydroxyethyl)-1H-pyrazol-5-yl]-phenyl}-1-methylethyl)-amide
CID 58757367
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
N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide
CID 170556422
N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide
CID 170556428
2-[1-(Methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]oxan-2-yl]pyrazol-3-yl]ethanesulfonate
CID 152346856
2-[1-(Methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]oxan-2-yl]pyrazol-3-yl]ethanesulfonic acid
CID 152346857
1-[3-(3-Dimethoxymethyl-1-methyl-1h-pyrazol-5-yl)-phenyl]-1-methylethylamine
CID 58757354
3-[3-(Dimethoxymethyl)-1-methylpyrazol-5-yl]aniline
CID 70343706

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 58757362) is N-[2-[3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is COC(OC)c1cc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)n(C)n1.
What is the InChIKey of N-[2-[3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is CKLCAECWIROKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O4S/c1-17(2,23-29(25,26)11-18(19,20)21)13-8-6-7-12(9-13)15-10-14(22-24(15)3)16(27-4)28-5/h6-10,16,23H,11H2,1-5H3.
What are the key properties of N-[2-[3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 435.47 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-(dimethoxymethyl)-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 58757362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).