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10223-33-3 molecular structure
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4-(2-hydroxyethyl)-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

ChemBase ID: 297467
Molecular Formular: C12H14N2O2
Molecular Mass: 218.25176
Monoisotopic Mass: 218.1055277
SMILES and InChIs

SMILES:
CC1=NN(C(=O)C1CCO)c1ccccc1
Canonical SMILES:
OCCC1C(=NN(C1=O)c1ccccc1)C
InChI:
InChI=1S/C12H14N2O2/c1-9-11(7-8-15)12(16)14(13-9)10-5-3-2-4-6-10/h2-6,11,15H,7-8H2,1H3
InChIKey:
AVOONTISHAAFGN-UHFFFAOYSA-N

Cite this record

CBID:297467 http://www.chembase.cn/molecule-297467.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-hydroxyethyl)-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
IUPAC Traditional name
4-(2-hydroxyethyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
Synonyms
4-(2-Hydroxyethyl)-3-methyl-1-phenyl-2-pyrazolin-5-one
4-2-羟乙基-3-甲基-1-苯基-2-吡唑啉-5-酮
CAS Number
10223-33-3
MDL Number
MFCD00067790
PubChem SID
180682998
PubChem CID
10192677

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 10192677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.8502865  H Acceptors
H Donor LogD (pH = 5.5) 1.0775769 
LogD (pH = 7.4) 1.0775754  Log P 1.077577 
Molar Refractivity 60.5967 cm3 Polarizability 23.187584 Å3
Polar Surface Area 52.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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