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934570-54-4 molecular structure
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4-(3,5-dimethyl-1H-pyrazol-1-yl)benzaldehyde

ChemBase ID: 15677
Molecular Formular: C12H12N2O
Molecular Mass: 200.23648
Monoisotopic Mass: 200.09496301
SMILES and InChIs

SMILES:
c1(C=O)ccc(cc1)n1nc(cc1C)C
Canonical SMILES:
O=Cc1ccc(cc1)n1nc(cc1C)C
InChI:
InChI=1S/C12H12N2O/c1-9-7-10(2)14(13-9)12-5-3-11(8-15)4-6-12/h3-8H,1-2H3
InChIKey:
XSNMWJQOHKWNKY-UHFFFAOYSA-N

Cite this record

CBID:15677 http://www.chembase.cn/molecule-15677.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3,5-dimethyl-1H-pyrazol-1-yl)benzaldehyde
IUPAC Traditional name
4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
Synonyms
4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzaldehyde
4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzaldehyde 97%
CAS Number
934570-54-4
MDL Number
MFCD06800625
PubChem SID
160978984
PubChem CID
16640533

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16640533 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1011837  LogD (pH = 7.4) 2.1024816 
Log P 2.102498  Molar Refractivity 60.7449 cm3
Polarizability 22.830809 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-80.5°C expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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