1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone

C16H28N4O3 — CID 71853351

IUPAC1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
SMILESCOCC(C)N1CCN(C(=O)COc2c(C)nn(C)c2C)CC1
InChIInChI=1S/C16H28N4O3/c1-12(10-22-5)19-6-8-20(9-7-19)15(21)11-23-16-13(2)17-18(4)14(16)3/h12H,6-11H2,1-5H3
InChIKeyXBUSRHWVNPRNDF-UHFFFAOYSA-N
MW324.43 g/mol
LogP0.59
Rot. Bonds6

About 1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone

1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone (PubChem CID 71853351) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone.

Molecular Properties

Compound Name1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
PubChem CID71853351
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
SMILESCOCC(C)N1CCN(C(=O)COc2c(C)nn(C)c2C)CC1
InChIInChI=1S/C16H28N4O3/c1-12(10-22-5)19-6-8-20(9-7-19)15(21)11-23-16-13(2)17-18(4)14(16)3/h12H,6-11H2,1-5H3
InChIKeyXBUSRHWVNPRNDF-UHFFFAOYSA-N
XLogP0.59
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 125135182
1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 124594068
1-(3-aminopiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119380697
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119633730
1-[3-(methylamino)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119492345
(2R,3R)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidine-3-carboxylic acid
CID 122116143
(3R)-1-[4-[(2R)-1-methoxypropan-2-yl]piperazin-1-yl]-3-methylpentan-1-one
CID 100704548
(2R)-1-(1,3,5-trimethylpyrazol-4-yl)oxypropan-2-ol
CID 106933152
3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid
CID 124697024
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 120810459
(4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 120684130
1-[3-[(2-methylphenyl)methyl]azetidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 75426207

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
The IUPAC name of 1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone (CID 71853351) is 1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone.
What is the SMILES notation for 1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
The canonical SMILES for 1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone is COCC(C)N1CCN(C(=O)COc2c(C)nn(C)c2C)CC1.
What is the InChIKey of 1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
The InChIKey is XBUSRHWVNPRNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-12(10-22-5)19-6-8-20(9-7-19)15(21)11-23-16-13(2)17-18(4)14(16)3/h12H,6-11H2,1-5H3.
What are the key properties of 1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone?
1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone has a molecular weight of 324.43 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone is sourced from PubChem (CID 71853351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).