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25699-98-3 molecular structure
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1-[4-(1H-pyrazol-1-yl)phenyl]ethan-1-one

ChemBase ID: 253574
Molecular Formular: C11H10N2O
Molecular Mass: 186.2099
Monoisotopic Mass: 186.07931295
SMILES and InChIs

SMILES:
n1(nccc1)c1ccc(C(=O)C)cc1
Canonical SMILES:
CC(=O)c1ccc(cc1)n1cccn1
InChI:
InChI=1S/C11H10N2O/c1-9(14)10-3-5-11(6-4-10)13-8-2-7-12-13/h2-8H,1H3
InChIKey:
SGXKUEXZFMNYRE-UHFFFAOYSA-N

Cite this record

CBID:253574 http://www.chembase.cn/molecule-253574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(1H-pyrazol-1-yl)phenyl]ethan-1-one
IUPAC Traditional name
1-[4-(pyrazol-1-yl)phenyl]ethanone
Synonyms
1-[4-(1H-pyrazol-1-yl)phenyl]ethanone
CAS Number
25699-98-3
MDL Number
MFCD08572143
PubChem SID
164309484
PubChem CID
12238134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-27358 external link Add to cart Please log in.
Data Source Data ID
PubChem 12238134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.42698  H Acceptors
H Donor LogD (pH = 5.5) 1.6166546 
LogD (pH = 7.4) 1.6167111  Log P 1.6167119 
Molar Refractivity 54.8225 cm3 Polarizability 21.147364 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)
2.111 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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