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36640-50-3 molecular structure
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1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-carbaldehyde

ChemBase ID: 228942
Molecular Formular: C15H11N3O
Molecular Mass: 249.26734
Monoisotopic Mass: 249.09021199
SMILES and InChIs

SMILES:
n1n(cc(c1c1cnccc1)C=O)c1ccccc1
Canonical SMILES:
O=Cc1cn(nc1c1cccnc1)c1ccccc1
InChI:
InChI=1S/C15H11N3O/c19-11-13-10-18(14-6-2-1-3-7-14)17-15(13)12-5-4-8-16-9-12/h1-11H
InChIKey:
FDZVXJJNBAJELS-UHFFFAOYSA-N

Cite this record

CBID:228942 http://www.chembase.cn/molecule-228942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1-phenyl-3-(pyridin-3-yl)pyrazole-4-carbaldehyde
Synonyms
1-Phenyl-3-pyridin-3-yl-1H-pyrazole-4-carbaldehyde
CAS Number
36640-50-3
MDL Number
MFCD01909775
PubChem SID
164284852
PubChem CID
877232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-00992 external link Add to cart Please log in.
Data Source Data ID
PubChem 877232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5709763  LogD (pH = 7.4) 2.586764 
Log P 2.5869699  Molar Refractivity 73.611 cm3
Polarizability 29.415827 Å3 Polar Surface Area 47.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
110 - 112°C expand Show data source
Hydrophobicity(logP)
2.825 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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