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MFCD00215393 molecular structure
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5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 39977
Molecular Formular: C12H11ClN2O2
Molecular Mass: 250.68094
Monoisotopic Mass: 250.05090528
SMILES and InChIs

SMILES:
c1(c(c(nn1C)C)C=O)Oc1cc(Cl)ccc1
Canonical SMILES:
O=Cc1c(C)nn(c1Oc1cccc(c1)Cl)C
InChI:
InChI=1S/C12H11ClN2O2/c1-8-11(7-16)12(15(2)14-8)17-10-5-3-4-9(13)6-10/h3-7H,1-2H3
InChIKey:
GNDGZRZKOITABU-UHFFFAOYSA-N

Cite this record

CBID:39977 http://www.chembase.cn/molecule-39977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
Synonyms
5-(3-Chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
MDL Number
MFCD00215393
PubChem SID
161003284
PubChem CID
2766865

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2766865 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4384098  LogD (pH = 7.4) 2.4385989 
Log P 2.4386013  Molar Refractivity 76.4358 cm3
Polarizability 24.794506 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87 - 89 °C expand Show data source
87-89°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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