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321526-27-6 molecular structure
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5-chloro-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazole-4-carbaldehyde

ChemBase ID: 40469
Molecular Formular: C13H13ClN2OS
Molecular Mass: 280.77312
Monoisotopic Mass: 280.04371173
SMILES and InChIs

SMILES:
c1(c(n(nc1CSc1ccc(cc1)C)C)Cl)C=O
Canonical SMILES:
O=Cc1c(CSc2ccc(cc2)C)nn(c1Cl)C
InChI:
InChI=1S/C13H13ClN2OS/c1-9-3-5-10(6-4-9)18-8-12-11(7-17)13(14)16(2)15-12/h3-7H,8H2,1-2H3
InChIKey:
YIVAUKVUAKSWAC-UHFFFAOYSA-N

Cite this record

CBID:40469 http://www.chembase.cn/molecule-40469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
5-chloro-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}pyrazole-4-carbaldehyde
Synonyms
5-chloro-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazole-4-carbaldehyde
5-Chloro-1-methyl-3-{[(4-methylphenyl)sulfanyl]-methyl}-1H-pyrazole-4-carbaldehyde
CAS Number
321526-27-6
MDL Number
MFCD00794830
PubChem SID
162045232
PubChem CID
2763511

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763511 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 88.3894 cm3 Polarizability 28.96449 Å3
Polar Surface Area 34.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.06891 
LogD (pH = 7.4) 3.0689132  Log P 3.0689132 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93 - 95 °C expand Show data source
93-95.5°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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