1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone

C16H20N2O — CID 82697978

IUPAC1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone
SMILESCCc1nn(Cc2ccccc2)c(CC)c1C(C)=O
InChIInChI=1S/C16H20N2O/c1-4-14-16(12(3)19)15(5-2)18(17-14)11-13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3
InChIKeyKNRYZHOJSMEHHU-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.26
Rot. Bonds5

About 1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone

1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone (PubChem CID 82697978) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone
PubChem CID82697978
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone
SMILESCCc1nn(Cc2ccccc2)c(CC)c1C(C)=O
InChIInChI=1S/C16H20N2O/c1-4-14-16(12(3)19)15(5-2)18(17-14)11-13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3
InChIKeyKNRYZHOJSMEHHU-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone (CID 82697978) is 1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone is CCc1nn(Cc2ccccc2)c(CC)c1C(C)=O.
What is the InChIKey of 1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone?
The InChIKey is KNRYZHOJSMEHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-4-14-16(12(3)19)15(5-2)18(17-14)11-13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3.
What are the key properties of 1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone?
1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone has a molecular weight of 256.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 82697978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).