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MFCD01314892 molecular structure
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1-(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)ethan-1-one

ChemBase ID: 40482
Molecular Formular: C12H11ClN2O
Molecular Mass: 234.68154
Monoisotopic Mass: 234.05599066
SMILES and InChIs

SMILES:
c1(c(nn(c1Cl)C)c1ccccc1)C(=O)C
Canonical SMILES:
CC(=O)c1c(nn(c1Cl)C)c1ccccc1
InChI:
InChI=1S/C12H11ClN2O/c1-8(16)10-11(14-15(2)12(10)13)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKey:
QUYJIVOXWJTSHH-UHFFFAOYSA-N

Cite this record

CBID:40482 http://www.chembase.cn/molecule-40482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)ethan-1-one
IUPAC Traditional name
1-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)ethanone
Synonyms
1-(5-Chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)-1-ethanone
MDL Number
MFCD01314892
PubChem SID
162045245
PubChem CID
2763519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.525182  H Acceptors
H Donor LogD (pH = 5.5) 2.3108723 
LogD (pH = 7.4) 2.3108842  Log P 2.3108845 
Molar Refractivity 74.9343 cm3 Polarizability 25.501589 Å3
Polar Surface Area 34.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109 - 111 °C expand Show data source
109-111°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>92% expand Show data source
>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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