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874908-43-7 molecular structure
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3-cyclohexyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 60118
Molecular Formular: C10H14N2O
Molecular Mass: 178.23096
Monoisotopic Mass: 178.11061308
SMILES and InChIs

SMILES:
C1CCC(CC1)c1c(c[nH]n1)C=O
Canonical SMILES:
O=Cc1c[nH]nc1C1CCCCC1
InChI:
InChI=1S/C10H14N2O/c13-7-9-6-11-12-10(9)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,11,12)
InChIKey:
BXRULOQODMZHFW-UHFFFAOYSA-N

Cite this record

CBID:60118 http://www.chembase.cn/molecule-60118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyclohexyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
3-cyclohexyl-1H-pyrazole-4-carbaldehyde
Synonyms
3-Cyclohexyl-1H-pyrazole-4-carbaldehyde
CAS Number
874908-43-7
MDL Number
MFCD08059873
MFCD20502540
PubChem SID
162025859
PubChem CID
12140388

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12140388 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.931035  H Acceptors
H Donor LogD (pH = 5.5) 2.234634 
LogD (pH = 7.4) 2.234728  Log P 2.2348046 
Molar Refractivity 52.1231 cm3 Polarizability 19.278439 Å3
Polar Surface Area 45.75 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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