2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone

C20H21F3N4O2 — CID 159464849

IUPAC2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCc1nn(CC(=O)N2CCOCC2)c(C)c1-c1cc(C(F)(F)F)cc2c1C=NC2
InChIInChI=1S/C20H21F3N4O2/c1-12-19(13(2)27(25-12)11-18(28)26-3-5-29-6-4-26)16-8-15(20(21,22)23)7-14-9-24-10-17(14)16/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyLVAXLUOUZWRGMU-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.98
Rot. Bonds3

About 2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone

2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 159464849) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID159464849
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCc1nn(CC(=O)N2CCOCC2)c(C)c1-c1cc(C(F)(F)F)cc2c1C=NC2
InChIInChI=1S/C20H21F3N4O2/c1-12-19(13(2)27(25-12)11-18(28)26-3-5-29-6-4-26)16-8-15(20(21,22)23)7-14-9-24-10-17(14)16/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyLVAXLUOUZWRGMU-UHFFFAOYSA-N
XLogP2.98
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone (CID 159464849) is 2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone is Cc1nn(CC(=O)N2CCOCC2)c(C)c1-c1cc(C(F)(F)F)cc2c1C=NC2.
What is the InChIKey of 2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is LVAXLUOUZWRGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-12-19(13(2)27(25-12)11-18(28)26-3-5-29-6-4-26)16-8-15(20(21,22)23)7-14-9-24-10-17(14)16/h7-8,10H,3-6,9,11H2,1-2H3.
What are the key properties of 2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone?
2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 406.41 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[6-(trifluoromethyl)-1H-isoindol-4-yl]pyrazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 159464849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).