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MFCD11132837 molecular structure
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1-[1-(2,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-one

ChemBase ID: 280234
Molecular Formular: C14H16N2O
Molecular Mass: 228.28964
Monoisotopic Mass: 228.12626314
SMILES and InChIs

SMILES:
n1(c(c(cn1)C(=O)C)C)c1c(ccc(c1)C)C
Canonical SMILES:
Cc1ccc(c(c1)n1ncc(c1C)C(=O)C)C
InChI:
InChI=1S/C14H16N2O/c1-9-5-6-10(2)14(7-9)16-11(3)13(8-15-16)12(4)17/h5-8H,1-4H3
InChIKey:
SWXPVGQCJNLZKO-UHFFFAOYSA-N

Cite this record

CBID:280234 http://www.chembase.cn/molecule-280234.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(2,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-one
IUPAC Traditional name
1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]ethanone
Synonyms
1-[1-(2,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-one
MDL Number
MFCD11132837
PubChem SID
180665765
PubChem CID
43132861

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87324 external link Add to cart Please log in.
Data Source Data ID
PubChem 43132861 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.336429  H Acceptors
H Donor LogD (pH = 5.5) 2.8430877 
LogD (pH = 7.4) 2.8431156  Log P 2.843116 
Molar Refractivity 70.0546 cm3 Polarizability 26.448732 Å3
Polar Surface Area 34.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.191 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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