N-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

C21H29F3N4O3S — CID 11454314

IUPACN-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(CN2CCOCC2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C21H29F3N4O3S/c1-4-28-19(13-18(25-28)14-27-8-10-31-11-9-27)16-6-5-7-17(12-16)20(2,3)26-32(29,30)15-21(22,23)24/h5-7,12-13,26H,4,8-11,14-15H2,1-3H3
InChIKeyOLWVWUASJUUDHK-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.12
Rot. Bonds8

About N-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

N-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 11454314) has the molecular formula C21H29F3N4O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is N-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID11454314
Molecular FormulaC21H29F3N4O3S
Molecular Weight474.55 g/mol
Exact Mass474.19
IUPAC NameN-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(CN2CCOCC2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C21H29F3N4O3S/c1-4-28-19(13-18(25-28)14-27-8-10-31-11-9-27)16-6-5-7-17(12-16)20(2,3)26-32(29,30)15-21(22,23)24/h5-7,12-13,26H,4,8-11,14-15H2,1-3H3
InChIKeyOLWVWUASJUUDHK-UHFFFAOYSA-N
XLogP3.12
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9156811, Ddd86314
CID 58561266
N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 40779401
1-[3-(1-benzylsulfonylpiperidin-2-yl)-1-methylpyrazol-5-yl]-N,N-dimethylmethanamine
CID 110259804
4-[[1-Propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]morpholine
CID 155511278
2,2,2-trifluoro-N-[1-(3-{3-[(4-fluorophenylamino)methyl]-1-methyl-1H-pyrazol-5-yl}phenyl)-1-methylethyl]ethanesulfonamide
CID 11167630
N-[2-[3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylpyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 11191416
N-{1-[3-(1-Ethyl-3-{[4-(trifluoromethyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-1H-pyrazol-5-yl)phenyl]-1-methylethyl}-2,2,2-trifluoroethanesulfonamide
CID 11191918
2,2,2-Trifluoro-N-[1-(3-{3-[(ethyl{4-fluorophenyl}amino)methyl]-1-methyl-1H-pyrazol-5-yl}phenyl)-1-methylethyl]ethanesulfonamide
CID 11295224
N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 11444083
N-[2-[3-[2-ethyl-5-[(3,3,3-trifluoropropylamino)methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 11477558
4-[1-Ethyl-4-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355569
3-Fluoro-4-[3-[(3-methylmorpholin-4-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
CID 25024242

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 11454314) is N-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(CN2CCOCC2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of N-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is OLWVWUASJUUDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O3S/c1-4-28-19(13-18(25-28)14-27-8-10-31-11-9-27)16-6-5-7-17(12-16)20(2,3)26-32(29,30)15-21(22,23)24/h5-7,12-13,26H,4,8-11,14-15H2,1-3H3.
What are the key properties of N-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 474.55 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-ethyl-3-(morpholin-4-ylmethyl)pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 11454314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).