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957312-98-0 molecular structure
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1-cyclohexyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 16587
Molecular Formular: C10H14N2O
Molecular Mass: 178.23096
Monoisotopic Mass: 178.11061308
SMILES and InChIs

SMILES:
n1(C2CCCCC2)cc(cn1)C=O
Canonical SMILES:
O=Cc1cnn(c1)C1CCCCC1
InChI:
InChI=1S/C10H14N2O/c13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h6-8,10H,1-5H2
InChIKey:
JKBDNPCWBJBVJB-UHFFFAOYSA-N

Cite this record

CBID:16587 http://www.chembase.cn/molecule-16587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclohexyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1-cyclohexylpyrazole-4-carbaldehyde
Synonyms
1-Cyclohexyl-1H-pyrazole-4-carbaldehyde
CAS Number
957312-98-0
MDL Number
MFCD07186315
PubChem SID
160979894
PubChem CID
3145403

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3145403 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9128594  LogD (pH = 7.4) 1.9128785 
Log P 1.9128788  Molar Refractivity 62.5596 cm3
Polarizability 19.278168 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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