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83-10-3 molecular structure
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1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid

ChemBase ID: 71411
Molecular Formular: C12H12N2O3
Molecular Mass: 232.23528
Monoisotopic Mass: 232.08479225
SMILES and InChIs

SMILES:
c1(c(=O)n(n(c1C)C)c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)c1c(C)n(n(c1=O)c1ccccc1)C
InChI:
InChI=1S/C12H12N2O3/c1-8-10(12(16)17)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,16,17)
InChIKey:
DHFYEFAILLBNHD-UHFFFAOYSA-N

Cite this record

CBID:71411 http://www.chembase.cn/molecule-71411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid
IUPAC Traditional name
1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylic acid
Synonyms
1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid
CAS Number
83-10-3
MDL Number
MFCD00020785
PubChem SID
162037001
PubChem CID
246564

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 246564 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.906517  H Acceptors
H Donor LogD (pH = 5.5) -0.7932026 
LogD (pH = 7.4) -2.4039989  Log P 0.8062149 
Molar Refractivity 62.4911 cm3 Polarizability 23.282724 Å3
Polar Surface Area 60.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
>97% 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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