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MFCD08056280 molecular structure
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4-(1H-pyrazol-4-yl)benzaldehyde

ChemBase ID: 90783
Molecular Formular: C10H8N2O
Molecular Mass: 172.18332
Monoisotopic Mass: 172.06366289
SMILES and InChIs

SMILES:
n1cc(c[nH]1)c1ccc(cc1)C=O
Canonical SMILES:
O=Cc1ccc(cc1)c1c[nH]nc1
InChI:
InChI=1S/C10H8N2O/c13-7-8-1-3-9(4-2-8)10-5-11-12-6-10/h1-7H,(H,11,12)
InChIKey:
ULWUAGMJLPHDGD-UHFFFAOYSA-N

Cite this record

CBID:90783 http://www.chembase.cn/molecule-90783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-pyrazol-4-yl)benzaldehyde
IUPAC Traditional name
4-(1H-pyrazol-4-yl)benzaldehyde
Synonyms
4-(1H-Pyrazol-4-yl)benzaldehyde 95%
MDL Number
MFCD08056280
PubChem SID
162077514
PubChem CID
26967168

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6159 external link Add to cart Please log in.
Data Source Data ID
PubChem 26967168 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.507417  H Acceptors
H Donor LogD (pH = 5.5) 1.637075 
LogD (pH = 7.4) 1.6371565  Log P 1.6371576 
Molar Refractivity 51.4656 cm3 Polarizability 20.000732 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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