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883-38-5 molecular structure
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5-chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 40782
Molecular Formular: C11H9ClN2O
Molecular Mass: 220.65496
Monoisotopic Mass: 220.0403406
SMILES and InChIs

SMILES:
c1(c(n(nc1c1ccccc1)C)Cl)C=O
Canonical SMILES:
O=Cc1c(nn(c1Cl)C)c1ccccc1
InChI:
InChI=1S/C11H9ClN2O/c1-14-11(12)9(7-15)10(13-14)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey:
LIUUTPYWKXCVCS-UHFFFAOYSA-N

Cite this record

CBID:40782 http://www.chembase.cn/molecule-40782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde
Synonyms
5-Chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde
CAS Number
883-38-5
MDL Number
MFCD00244899
PubChem SID
162045545
PubChem CID
2763644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4657264  LogD (pH = 7.4) 2.465739 
Log P 2.4657393  Molar Refractivity 71.1155 cm3
Polarizability 23.659023 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
61 - 63°C expand Show data source
62 - 64 °C expand Show data source
62-64°C expand Show data source
Hydrophobicity(logP)
2.826 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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