Home > Compound List > Compound details
1245204-72-1 molecular structure
click picture or here to close

2-(2,4-dimethylphenyl)-2,3-dihydro-1H-pyrazol-3-one

ChemBase ID: 63180
Molecular Formular: C11H12N2O
Molecular Mass: 188.22578
Monoisotopic Mass: 188.09496301
SMILES and InChIs

SMILES:
Cc1ccc(n2c(=O)cc[nH]2)c(C)c1
Canonical SMILES:
Cc1ccc(c(c1)C)n1[nH]ccc1=O
InChI:
InChI=1S/C11H12N2O/c1-8-3-4-10(9(2)7-8)13-11(14)5-6-12-13/h3-7,12H,1-2H3
InChIKey:
FRECUEFPAZJZBC-UHFFFAOYSA-N

Cite this record

CBID:63180 http://www.chembase.cn/molecule-63180.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4-dimethylphenyl)-2,3-dihydro-1H-pyrazol-3-one
IUPAC Traditional name
2-(2,4-dimethylphenyl)-1H-pyrazol-3-one
Synonyms
2-(2,4-Dimethylphenyl)-1,2-dihydropyrazol-3-one
CAS Number
1245204-72-1
MDL Number
MFCD19443944
PubChem SID
162028919
PubChem CID
66521703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
068494 external link Add to cart Please log in.
Data Source Data ID
PubChem 66521703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.589763  H Acceptors
H Donor LogD (pH = 5.5) 2.1013157 
LogD (pH = 7.4) 2.0761309  Log P 2.1016479 
Molar Refractivity 66.3983 cm3 Polarizability 20.738113 Å3
Polar Surface Area 32.34 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
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle