4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid

C14H19N3O5 — CID 56906524

IUPAC4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid
SMILESCC(=O)c1c(C)nn(CC(=O)N2CCOC(C(=O)O)C2)c1C
InChIInChI=1S/C14H19N3O5/c1-8-13(10(3)18)9(2)17(15-8)7-12(19)16-4-5-22-11(6-16)14(20)21/h11H,4-7H2,1-3H3,(H,20,21)
InChIKeyVYEDGSQVRLCTEJ-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.01
Rot. Bonds4

About 4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid

4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid (PubChem CID 56906524) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid
PubChem CID56906524
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid
SMILESCC(=O)c1c(C)nn(CC(=O)N2CCOC(C(=O)O)C2)c1C
InChIInChI=1S/C14H19N3O5/c1-8-13(10(3)18)9(2)17(15-8)7-12(19)16-4-5-22-11(6-16)14(20)21/h11H,4-7H2,1-3H3,(H,20,21)
InChIKeyVYEDGSQVRLCTEJ-UHFFFAOYSA-N
XLogP0.01
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone
CID 56901425
1-(1-{3-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 70726420
1-(1-{3-[trans-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 91784454
4-[2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 119239534
(6R)-4-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid
CID 120245685
4-[2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 120526199
(6R)-4-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]-6-methylmorpholine-2-carboxylic acid
CID 120536315
(2,6-Dimethylmorpholin-4-yl)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
CID 17020412
3-(4-Acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-morpholinopropan-1-one
CID 19616910
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
CID 27792408
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
CID 40439689
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
CID 40439690

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid (CID 56906524) is 4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid is CC(=O)c1c(C)nn(CC(=O)N2CCOC(C(=O)O)C2)c1C.
What is the InChIKey of 4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid?
The InChIKey is VYEDGSQVRLCTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-8-13(10(3)18)9(2)17(15-8)7-12(19)16-4-5-22-11(6-16)14(20)21/h11H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid?
4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 56906524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).