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618098-56-9 molecular structure
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1-(4-fluorophenyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde

ChemBase ID: 235310
Molecular Formular: C17H13FN2O
Molecular Mass: 280.2963232
Monoisotopic Mass: 280.10119127
SMILES and InChIs

SMILES:
n1n(cc(c1c1ccc(cc1)C)C=O)c1ccc(cc1)F
Canonical SMILES:
O=Cc1cn(nc1c1ccc(cc1)C)c1ccc(cc1)F
InChI:
InChI=1S/C17H13FN2O/c1-12-2-4-13(5-3-12)17-14(11-21)10-20(19-17)16-8-6-15(18)7-9-16/h2-11H,1H3
InChIKey:
YBHVCIIAEJRSLJ-UHFFFAOYSA-N

Cite this record

CBID:235310 http://www.chembase.cn/molecule-235310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
Synonyms
1-(4-fluorophenyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
CAS Number
618098-56-9
MDL Number
MFCD05150390
PubChem SID
164291220
PubChem CID
1051907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10107 external link Add to cart Please log in.
Data Source Data ID
PubChem 1051907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4607534  LogD (pH = 7.4) 4.4607654 
Log P 4.460766  Molar Refractivity 81.0255 cm3
Polarizability 31.681206 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)
4.957 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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