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925142-81-0 molecular structure
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1-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]ethan-1-one

ChemBase ID: 28361
Molecular Formular: C11H9ClN2O
Molecular Mass: 220.65496
Monoisotopic Mass: 220.0403406
SMILES and InChIs

SMILES:
n1(ncc(c1)C(=O)C)c1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)n1ncc(c1)C(=O)C
InChI:
InChI=1S/C11H9ClN2O/c1-8(15)9-6-13-14(7-9)11-4-2-3-10(12)5-11/h2-7H,1H3
InChIKey:
ZSSJNSCNNBHHQV-UHFFFAOYSA-N

Cite this record

CBID:28361 http://www.chembase.cn/molecule-28361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]ethan-1-one
IUPAC Traditional name
1-[1-(3-chlorophenyl)pyrazol-4-yl]ethanone
Synonyms
1-[1-(3-Chlorophenyl)-1H-pyrazol-4-yl]ethanone
1-[1-(3-Chlorophenyl)-1H-pyrazol-4-yl]ethanone
CAS Number
925142-81-0
MDL Number
MFCD08691478
PubChem SID
160991668
PubChem CID
16640673

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16640673 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.196777  H Acceptors
H Donor LogD (pH = 5.5) 2.2207484 
LogD (pH = 7.4) 2.2207563  Log P 2.2207565 
Molar Refractivity 59.6273 cm3 Polarizability 23.010517 Å3
Polar Surface Area 34.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C11H9ClN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00483 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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