Home > Compound List > Compound details
6123-63-3 molecular structure
click picture or here to close

1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one

ChemBase ID: 40390
Molecular Formular: C12H12N2O
Molecular Mass: 200.23648
Monoisotopic Mass: 200.09496301
SMILES and InChIs

SMILES:
c1(c(n(nc1)c1ccccc1)C)C(=O)C
Canonical SMILES:
CC(=O)c1cnn(c1C)c1ccccc1
InChI:
InChI=1S/C12H12N2O/c1-9-12(10(2)15)8-13-14(9)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey:
FZEDJUVQMGBVRC-UHFFFAOYSA-N

Cite this record

CBID:40390 http://www.chembase.cn/molecule-40390.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
IUPAC Traditional name
1-(5-methyl-1-phenylpyrazol-4-yl)ethanone
Synonyms
1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)-1-ethanone
1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanone
4-Acetyl-5-methyl-1-phenyl-1H-pyrazole
4-乙酰基-5-甲基-1-苯基吡唑
CAS Number
6123-63-3
EC Number
228-091-4
MDL Number
MFCD00020733
PubChem SID
162045153
PubChem CID
80207

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.336649  H Acceptors
H Donor LogD (pH = 5.5) 1.8162447 
LogD (pH = 7.4) 1.8162729  Log P 1.8162732 
Molar Refractivity 59.9722 cm3 Polarizability 22.917631 Å3
Polar Surface Area 34.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103 - 105 °C expand Show data source
103-105°C expand Show data source
103-105°C expand Show data source
207 - 209°C expand Show data source
Hydrophobicity(logP)
2.419 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
Purity
>95% expand Show data source
95% expand Show data source
97% 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