1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone

C13H18F3N3O2 — CID 146131776

IUPAC1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone
SMILESCC(=O)N1CCOCC1c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C13H18F3N3O2/c1-8-12(9(2)19(17-8)7-13(14,15)16)11-6-21-5-4-18(11)10(3)20/h11H,4-7H2,1-3H3
InChIKeyWPKOTMQLDJUZJF-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.98
Rot. Bonds2

About 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone

1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone (PubChem CID 146131776) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone
PubChem CID146131776
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone
SMILESCC(=O)N1CCOCC1c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C13H18F3N3O2/c1-8-12(9(2)19(17-8)7-13(14,15)16)11-6-21-5-4-18(11)10(3)20/h11H,4-7H2,1-3H3
InChIKeyWPKOTMQLDJUZJF-UHFFFAOYSA-N
XLogP1.98
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone
CID 75475480
2-cyclopentyl-1-[(3R)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone
CID 97346611
[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone
CID 97346582
(2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone
CID 75475485
3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide
CID 75475549
2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile
CID 97346590
4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile
CID 75475548
1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one
CID 97343050
1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]propan-1-one
CID 97342997
4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile
CID 75475552
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 75498745
[(3R)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 97343008

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone?
The IUPAC name of 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone (CID 146131776) is 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone.
What is the SMILES notation for 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone?
The canonical SMILES for 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone is CC(=O)N1CCOCC1c1c(C)nn(CC(F)(F)F)c1C.
What is the InChIKey of 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone?
The InChIKey is WPKOTMQLDJUZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-8-12(9(2)19(17-8)7-13(14,15)16)11-6-21-5-4-18(11)10(3)20/h11H,4-7H2,1-3H3.
What are the key properties of 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone?
1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone has a molecular weight of 305.30 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone is sourced from PubChem (CID 146131776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).