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1171645-70-7 molecular structure
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1,4-dimethyl-1H-pyrazole-5-carbaldehyde

ChemBase ID: 31420
Molecular Formular: C6H8N2O
Molecular Mass: 124.14052
Monoisotopic Mass: 124.06366289
SMILES and InChIs

SMILES:
c1(n(ncc1C)C)C=O
Canonical SMILES:
O=Cc1c(C)cnn1C
InChI:
InChI=1S/C6H8N2O/c1-5-3-7-8(2)6(5)4-9/h3-4H,1-2H3
InChIKey:
LGRBNVXIPYCEFL-UHFFFAOYSA-N

Cite this record

CBID:31420 http://www.chembase.cn/molecule-31420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dimethyl-1H-pyrazole-5-carbaldehyde
IUPAC Traditional name
2,4-dimethylpyrazole-3-carbaldehyde
Synonyms
1,4-dimethyl-1H-pyrazole-5-carbaldehyde
2,4-Dimethyl-2H-pyrazole-3-carbaldehyde
CAS Number
1171645-70-7
MDL Number
MFCD11506567
PubChem SID
160994727
PubChem CID
20718558

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20718558 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.54701763  LogD (pH = 7.4) 0.54703057 
Log P 0.54703075  Molar Refractivity 46.4641 cm3
Polarizability 12.582007 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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