1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone

C14H16N2O — CID 66096178

IUPAC1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone
SMILESCCn1ncc(-c2cccc(C(C)=O)c2)c1C
InChIInChI=1S/C14H16N2O/c1-4-16-10(2)14(9-15-16)13-7-5-6-12(8-13)11(3)17/h5-9H,4H2,1-3H3
InChIKeyLRLRULWAUDLPLA-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.08
Rot. Bonds3

About 1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone

1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone (PubChem CID 66096178) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone
PubChem CID66096178
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone
SMILESCCn1ncc(-c2cccc(C(C)=O)c2)c1C
InChIInChI=1S/C14H16N2O/c1-4-16-10(2)14(9-15-16)13-7-5-6-12(8-13)11(3)17/h5-9H,4H2,1-3H3
InChIKeyLRLRULWAUDLPLA-UHFFFAOYSA-N
XLogP3.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide
CID 122561281
4-(1-ethyl-5-methylpyrazol-4-yl)pyridine
CID 157015319
4-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide
CID 162636554
1-[3-(2-fluoro-5-methylphenyl)phenyl]ethanone
CID 54912743
1-[3-[2-methyl-4-(methylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]ethanone
CID 24874238
2-[4-(3-acetylphenyl)-3,5-dimethylpyrazol-1-yl]-N-(2-ethyltriazol-4-yl)acetamide
CID 46983725
3-(5-acetylthiophen-2-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]benzamide
CID 119058488
1-[3-(2-methyl-1H-imidazol-5-yl)phenyl]ethanone
CID 39805487
4-(1-ethyl-5-methylpyrazol-4-yl)aniline
CID 66097855
4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde
CID 66099115
2-[2-(3-acetylphenyl)phenyl]acetic acid
CID 11572401
4-(3-acetylphenyl)pyridine-3-carboxylic acid
CID 53229293

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone (CID 66096178) is 1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone is CCn1ncc(-c2cccc(C(C)=O)c2)c1C.
What is the InChIKey of 1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone?
The InChIKey is LRLRULWAUDLPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-4-16-10(2)14(9-15-16)13-7-5-6-12(8-13)11(3)17/h5-9H,4H2,1-3H3.
What are the key properties of 1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone?
1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone has a molecular weight of 228.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 66096178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).