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26502-56-7 molecular structure
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ethyl 1-(4-chlorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylate

ChemBase ID: 113478
Molecular Formular: C12H11ClN2O3
Molecular Mass: 266.68034
Monoisotopic Mass: 266.0458199
SMILES and InChIs

SMILES:
n1c(c(cn1c1ccc(cc1)Cl)O)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1nn(cc1O)c1ccc(cc1)Cl
InChI:
InChI=1S/C12H11ClN2O3/c1-2-18-12(17)11-10(16)7-15(14-11)9-5-3-8(13)4-6-9/h3-7,16H,2H2,1H3
InChIKey:
JVDIBUHUFFFVFX-UHFFFAOYSA-N

Cite this record

CBID:113478 http://www.chembase.cn/molecule-113478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(4-chlorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylate
IUPAC Traditional name
ethyl 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carboxylate
Synonyms
1-(4-Chloro-phenyl)-4-hydroxy-1H-pyrazole-3-carboxylic acid ethyl ester
CAS Number
26502-56-7
MDL Number
MFCD02361221
PubChem SID
162098397
PubChem CID
730286

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F1174-1793 external link Add to cart Please log in.
Data Source Data ID
PubChem 730286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.519828  H Acceptors
H Donor LogD (pH = 5.5) 3.5552797 
LogD (pH = 7.4) 3.5252173  Log P 3.5556788 
Molar Refractivity 67.6073 cm3 Polarizability 26.186161 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.061 expand Show data source
Purity
92% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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