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36640-43-4 molecular structure
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3-(3-chlorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 229044
Molecular Formular: C16H11ClN2O
Molecular Mass: 282.72434
Monoisotopic Mass: 282.05599066
SMILES and InChIs

SMILES:
n1n(cc(c1c1cc(Cl)ccc1)C=O)c1ccccc1
Canonical SMILES:
O=Cc1cn(nc1c1cccc(c1)Cl)c1ccccc1
InChI:
InChI=1S/C16H11ClN2O/c17-14-6-4-5-12(9-14)16-13(11-20)10-19(18-16)15-7-2-1-3-8-15/h1-11H
InChIKey:
KOAQEZYCWBZLFG-UHFFFAOYSA-N

Cite this record

CBID:229044 http://www.chembase.cn/molecule-229044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-chlorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
3-(3-chlorophenyl)-1-phenylpyrazole-4-carbaldehyde
Synonyms
3-(3-Chloro-phenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CAS Number
36640-43-4
MDL Number
MFCD03655867
PubChem SID
164284954
PubChem CID
976568

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01164 external link Add to cart Please log in.
Data Source Data ID
PubChem 976568 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4086766  LogD (pH = 7.4) 4.408687 
Log P 4.408687  Molar Refractivity 80.5727 cm3
Polarizability 32.146236 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)
5.006 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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