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1050642-24-4 molecular structure
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4-chloro-3-methyl-1H-pyrazole-5-carbaldehyde

ChemBase ID: 309456
Molecular Formular: C5H5ClN2O
Molecular Mass: 144.559
Monoisotopic Mass: 144.00904047
SMILES and InChIs

SMILES:
c1(c(c(n[nH]1)C)Cl)C=O
Canonical SMILES:
O=Cc1[nH]nc(c1Cl)C
InChI:
InChI=1S/C5H5ClN2O/c1-3-5(6)4(2-9)8-7-3/h2H,1H3,(H,7,8)
InChIKey:
CWDZFQGMGASNOB-UHFFFAOYSA-N

Cite this record

CBID:309456 http://www.chembase.cn/molecule-309456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-methyl-1H-pyrazole-5-carbaldehyde
IUPAC Traditional name
4-chloro-5-methyl-2H-pyrazole-3-carbaldehyde
Synonyms
4-chloro-3-methyl-1H-pyrazole-5-carbaldehyde
CAS Number
1050642-24-4
MDL Number
MFCD16556147

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.64519465  LogD (pH = 7.4) 0.6358195 
Log P 0.64534813  Molar Refractivity 35.6032 cm3
Polarizability 12.816156 Å3 Polar Surface Area 45.75 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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