1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone

C13H21N3O — CID 105496750

IUPAC1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCCN1CCC(n2nc(C)c(C(C)=O)c2C)C1
InChIInChI=1S/C13H21N3O/c1-5-15-7-6-12(8-15)16-10(3)13(11(4)17)9(2)14-16/h12H,5-8H2,1-4H3
InChIKeyAILQVWILELIQGJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.97
Rot. Bonds3

About 1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone

1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone (PubChem CID 105496750) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone
PubChem CID105496750
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCCN1CCC(n2nc(C)c(C(C)=O)c2C)C1
InChIInChI=1S/C13H21N3O/c1-5-15-7-6-12(8-15)16-10(3)13(11(4)17)9(2)14-16/h12H,5-8H2,1-4H3
InChIKeyAILQVWILELIQGJ-UHFFFAOYSA-N
XLogP1.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde
CID 105477944
1-[3,5-dimethyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]ethanone
CID 105496744
1-(1-cycloheptyl-3,5-dimethylpyrazol-4-yl)ethanone
CID 82930287
3,5-dimethyl-1-(1-methylazetidin-3-yl)pyrazole-4-carboxylic acid
CID 105462921
2-amino-1-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone
CID 119900077
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 79899673
5-[(1-ethylpyrrolidin-3-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 55241724
1-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone
CID 123960456
N-(2,6-dimethyl-3-pyridinyl)-2-[(1S,6R)-3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoacetamide
CID 99634520
(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 136513162
2-(1-ethylpiperidin-3-yl)pyrazole-3-carboxylic acid
CID 105480601
N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 60856399

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone (CID 105496750) is 1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone is CCN1CCC(n2nc(C)c(C(C)=O)c2C)C1.
What is the InChIKey of 1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone?
The InChIKey is AILQVWILELIQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-5-15-7-6-12(8-15)16-10(3)13(11(4)17)9(2)14-16/h12H,5-8H2,1-4H3.
What are the key properties of 1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone?
1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone has a molecular weight of 235.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 105496750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).