2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone

C13H19F2N3O2 — CID 146084307

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone
SMILESCCC1(O)CN(C(=O)Cc2c(C)nn(C(F)F)c2C)C1
InChIInChI=1S/C13H19F2N3O2/c1-4-13(20)6-17(7-13)11(19)5-10-8(2)16-18(9(10)3)12(14)15/h12,20H,4-7H2,1-3H3
InChIKeyLXGCVETZXNGEJN-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.42
Rot. Bonds4

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone (PubChem CID 146084307) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone
PubChem CID146084307
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone
SMILESCCC1(O)CN(C(=O)Cc2c(C)nn(C(F)F)c2C)C1
InChIInChI=1S/C13H19F2N3O2/c1-4-13(20)6-17(7-13)11(19)5-10-8(2)16-18(9(10)3)12(14)15/h12,20H,4-7H2,1-3H3
InChIKeyLXGCVETZXNGEJN-UHFFFAOYSA-N
XLogP1.42
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119546351
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 99849753
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-ethyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 95567771
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 99776144
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 86780066
(3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951616
(3aS,7aS)-2-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628829
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 136579462
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-piperidin-4-yl-N-propylacetamide;hydrochloride
CID 119825850
[(2R)-1-amino-1-oxopropan-2-yl] 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 97314627
2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid
CID 119213672

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone (CID 146084307) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone is CCC1(O)CN(C(=O)Cc2c(C)nn(C(F)F)c2C)C1.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is LXGCVETZXNGEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-4-13(20)6-17(7-13)11(19)5-10-8(2)16-18(9(10)3)12(14)15/h12,20H,4-7H2,1-3H3.
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 287.31 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(3-ethyl-3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 146084307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).