1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one

C17H27N3O2 — CID 95740924

IUPAC1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one
SMILESC=CCn1nc(C)c(CCC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1C
InChIInChI=1S/C17H27N3O2/c1-6-9-20-15(5)16(14(4)18-20)7-8-17(21)19-10-12(2)22-13(3)11-19/h6,12-13H,1,7-11H2,2-5H3/t12-,13+
InChIKeyYAVQFMLHEMFTQV-BETUJISGSA-N
MW305.42 g/mol
LogP2.25
Rot. Bonds5

About 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one

1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one (PubChem CID 95740924) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one
PubChem CID95740924
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one
SMILESC=CCn1nc(C)c(CCC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1C
InChIInChI=1S/C17H27N3O2/c1-6-9-20-15(5)16(14(4)18-20)7-8-17(21)19-10-12(2)22-13(3)11-19/h6,12-13H,1,7-11H2,2-5H3/t12-,13+
InChIKeyYAVQFMLHEMFTQV-BETUJISGSA-N
XLogP2.25
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one
CID 95740921
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4768989
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 51389961
3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 91956755
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 26010021
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 56725380
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 9395553
5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,3,4-trimethyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 136789627
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 99604016
5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137296617
3-amino-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 16784840
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 29196845

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one (CID 95740924) is 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one is C=CCn1nc(C)c(CCC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1C.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one?
The InChIKey is YAVQFMLHEMFTQV-BETUJISGSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-6-9-20-15(5)16(14(4)18-20)7-8-17(21)19-10-12(2)22-13(3)11-19/h6,12-13H,1,7-11H2,2-5H3/t12-,13+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one?
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one has a molecular weight of 305.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 95740924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).