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890626-54-7 molecular structure
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1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 30745
Molecular Formular: C12H11FN2O
Molecular Mass: 218.2269432
Monoisotopic Mass: 218.0855412
SMILES and InChIs

SMILES:
n1(nc(c(c1C)C=O)C)c1ccc(cc1)F
Canonical SMILES:
O=Cc1c(C)nn(c1C)c1ccc(cc1)F
InChI:
InChI=1S/C12H11FN2O/c1-8-12(7-16)9(2)15(14-8)11-5-3-10(13)4-6-11/h3-7H,1-2H3
InChIKey:
AXOXHQSHPSKAID-UHFFFAOYSA-N

Cite this record

CBID:30745 http://www.chembase.cn/molecule-30745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde
Synonyms
1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
1-(4-Fluoro-phenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CAS Number
890626-54-7
MDL Number
MFCD06655672
PubChem SID
160994052
PubChem CID
4962243

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.244909  LogD (pH = 7.4) 2.2451963 
Log P 2.2452002  Molar Refractivity 60.9613 cm3
Polarizability 22.488533 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
128 - 130°C expand Show data source
Partition Coefficient
2.131 expand Show data source
Hydrophobicity(logP)
2.898 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
95% 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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