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25711-30-2 molecular structure
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1,5-dimethyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 11335
Molecular Formular: C6H8N2O
Molecular Mass: 124.14052
Monoisotopic Mass: 124.06366289
SMILES and InChIs

SMILES:
n1n(c(c(c1)C=O)C)C
Canonical SMILES:
O=Cc1cnn(c1C)C
InChI:
InChI=1S/C6H8N2O/c1-5-6(4-9)3-7-8(5)2/h3-4H,1-2H3
InChIKey:
SGNRGSSHBKKIJR-UHFFFAOYSA-N

Cite this record

CBID:11335 http://www.chembase.cn/molecule-11335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dimethyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1,5-dimethylpyrazole-4-carbaldehyde
Synonyms
1,5-Dimethyl-1H-pyrazole-4-carbaldehyde
CAS Number
25711-30-2
MDL Number
MFCD00159630
PubChem SID
160974642
PubChem CID
579643

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3130959  LogD (pH = 7.4) 0.31316862 
Log P 0.31316954  Molar Refractivity 46.6951 cm3
Polarizability 12.579269 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)
Hydrophobicity(logP)
0.266 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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