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1015845-98-3 molecular structure
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1-(4-butylphenyl)-1H-pyrazole-4-carbaldehyde

ChemBase ID: 307697
Molecular Formular: C14H16N2O
Molecular Mass: 228.28964
Monoisotopic Mass: 228.12626314
SMILES and InChIs

SMILES:
n1(ncc(c1)C=O)c1ccc(cc1)CCCC
Canonical SMILES:
CCCCc1ccc(cc1)n1ncc(c1)C=O
InChI:
InChI=1S/C14H16N2O/c1-2-3-4-12-5-7-14(8-6-12)16-10-13(11-17)9-15-16/h5-11H,2-4H2,1H3
InChIKey:
YWQVXGIBKUUUGG-UHFFFAOYSA-N

Cite this record

CBID:307697 http://www.chembase.cn/molecule-307697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-butylphenyl)-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1-(4-butylphenyl)pyrazole-4-carbaldehyde
Synonyms
1-(4-butylphenyl)-1H-pyrazole-4-carbaldehyde
CAS Number
1015845-98-3
MDL Number
MFCD08691650

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6186852  LogD (pH = 7.4) 3.6186938 
Log P 3.618694  Molar Refractivity 69.8479 cm3
Polarizability 26.607418 Å3 Polar Surface Area 34.89 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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