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864068-96-2 molecular structure
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1-methyl-3-phenyl-1H-pyrazole-5-carbaldehyde

ChemBase ID: 92504
Molecular Formular: C11H10N2O
Molecular Mass: 186.2099
Monoisotopic Mass: 186.07931295
SMILES and InChIs

SMILES:
n1c(c2ccccc2)cc(n1C)C=O
Canonical SMILES:
O=Cc1cc(nn1C)c1ccccc1
InChI:
InChI=1S/C11H10N2O/c1-13-10(8-14)7-11(12-13)9-5-3-2-4-6-9/h2-8H,1H3
InChIKey:
XFGHBJQGDDYIKS-UHFFFAOYSA-N

Cite this record

CBID:92504 http://www.chembase.cn/molecule-92504.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-phenyl-1H-pyrazole-5-carbaldehyde
IUPAC Traditional name
2-methyl-5-phenylpyrazole-3-carbaldehyde
Synonyms
1-methyl-3-phenyl-1H-pyrazole-5-carbaldehyde
5-Formyl-1-methyl-3-phenyl-1H-pyrazole
1-Methyl-3-phenyl-1H-pyrazole-5-carboxaldehyde 97%
CAS Number
864068-96-2
MDL Number
MFCD08271941
PubChem SID
162079202
PubChem CID
7537629

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7537629 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0666707  LogD (pH = 7.4) 2.066685 
Log P 2.066685  Molar Refractivity 66.1871 cm3
Polarizability 21.77094 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
95-96.5°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
Purity
95+% expand Show data source
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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