(6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid

C15H20F3N3O4 — CID 120536315

IUPAC(6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CC(C(=O)O)O[C@H](C)C1
InChIInChI=1S/C15H20F3N3O4/c1-8-5-20(6-12(25-8)14(23)24)13(22)4-11-9(2)19-21(10(11)3)7-15(16,17)18/h8,12H,4-7H2,1-3H3,(H,23,24)/t8-,12?/m1/s1
InChIKeyMQXXSGQOWCNMNY-SZSXPDSJSA-N
MW363.34 g/mol
LogP1.31
Rot. Bonds4

About (6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid

(6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid (PubChem CID 120536315) has the molecular formula C15H20F3N3O4 and a molecular weight of 363.34 g/mol. Its IUPAC name is (6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid
PubChem CID120536315
Molecular FormulaC15H20F3N3O4
Molecular Weight363.34 g/mol
Exact Mass363.14
IUPAC Name(6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CC(C(=O)O)O[C@H](C)C1
InChIInChI=1S/C15H20F3N3O4/c1-8-5-20(6-12(25-8)14(23)24)13(22)4-11-9(2)19-21(10(11)3)7-15(16,17)18/h8,12H,4-7H2,1-3H3,(H,23,24)/t8-,12?/m1/s1
InChIKeyMQXXSGQOWCNMNY-SZSXPDSJSA-N
XLogP1.31
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-morpholinecarboxylic acid
CID 56906524
1-[3-[(dimethylamino)methyl]-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
CID 118742510
2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 48650537
3-[[2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]propanoic acid
CID 86779671
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 95143415
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 99604016
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 99604018
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-hydroxybutyl)-N-methylacetamide
CID 109902322
2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
CID 109903086
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(2-hydroxypropyl)-N-methylacetamide
CID 109905330
2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 109958369
2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 109958536

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid?
The IUPAC name of (6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid (CID 120536315) is (6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid.
What is the SMILES notation for (6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid?
The canonical SMILES for (6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CC(C(=O)O)O[C@H](C)C1.
What is the InChIKey of (6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid?
The InChIKey is MQXXSGQOWCNMNY-SZSXPDSJSA-N. The full InChI is InChI=1S/C15H20F3N3O4/c1-8-5-20(6-12(25-8)14(23)24)13(22)4-11-9(2)19-21(10(11)3)7-15(16,17)18/h8,12H,4-7H2,1-3H3,(H,23,24)/t8-,12?/m1/s1.
What are the key properties of (6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid?
(6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid has a molecular weight of 363.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid is sourced from PubChem (CID 120536315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).