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350997-70-5 molecular structure
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5-chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde

ChemBase ID: 76580
Molecular Formular: C12H11ClN2O
Molecular Mass: 234.68154
Monoisotopic Mass: 234.05599066
SMILES and InChIs

SMILES:
n1c(c(c(n1c1ccc(cc1)C)Cl)C=O)C
Canonical SMILES:
O=Cc1c(C)nn(c1Cl)c1ccc(cc1)C
InChI:
InChI=1S/C12H11ClN2O/c1-8-3-5-10(6-4-8)15-12(13)11(7-16)9(2)14-15/h3-7H,1-2H3
InChIKey:
KQWYKJSWCFJJFS-UHFFFAOYSA-N

Cite this record

CBID:76580 http://www.chembase.cn/molecule-76580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
5-chloro-3-methyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
Synonyms
5-Chloro-3-methyl-1-(p-tolyl)-1H-pyrazole-4-carboxaldehyde
5-Chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxaldehyde
5-Chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxaldehyde
5-chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
5-氯-3-甲基-1-对甲苯基-吡唑-4-甲醛
CAS Number
350997-70-5
MDL Number
MFCD01993680
PubChem SID
162041484
PubChem CID
712938

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 712938 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7353756  LogD (pH = 7.4) 2.735413 
Log P 2.7354136  Molar Refractivity 65.4423 cm3
Polarizability 24.747063 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
135 - 137°C expand Show data source
Hydrophobicity(logP)
3.701 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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