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377767-11-8 molecular structure
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5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 228979
Molecular Formular: C11H8ClFN2O
Molecular Mass: 238.6454232
Monoisotopic Mass: 238.03091879
SMILES and InChIs

SMILES:
n1(c(c(c(n1)C)C=O)Cl)c1ccc(cc1)F
Canonical SMILES:
O=Cc1c(C)nn(c1Cl)c1ccc(cc1)F
InChI:
InChI=1S/C11H8ClFN2O/c1-7-10(6-16)11(12)15(14-7)9-4-2-8(13)3-5-9/h2-6H,1H3
InChIKey:
YVYLXEJFBVNCRQ-UHFFFAOYSA-N

Cite this record

CBID:228979 http://www.chembase.cn/molecule-228979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbaldehyde
Synonyms
5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carbaldehyde
CAS Number
377767-11-8
MDL Number
MFCD02711490
PubChem SID
164284889
PubChem CID
2329098

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01042 external link Add to cart Please log in.
Data Source Data ID
PubChem 2329098 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3646562  LogD (pH = 7.4) 2.3646936 
Log P 2.364694  Molar Refractivity 60.6175 cm3
Polarizability 22.697342 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)
3.348 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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