Home > Compound List > Compound details
1015846-11-3 molecular structure
click picture or here to close

1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethan-1-one

ChemBase ID: 306589
Molecular Formular: C12H12N2O2
Molecular Mass: 216.23588
Monoisotopic Mass: 216.08987763
SMILES and InChIs

SMILES:
n1(ncc(c1)C(=O)C)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)n1ncc(c1)C(=O)C
InChI:
InChI=1S/C12H12N2O2/c1-9(15)10-7-13-14(8-10)11-4-3-5-12(6-11)16-2/h3-8H,1-2H3
InChIKey:
ZEVZEQYTJIGCNE-UHFFFAOYSA-N

Cite this record

CBID:306589 http://www.chembase.cn/molecule-306589.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethan-1-one
IUPAC Traditional name
1-[1-(3-methoxyphenyl)pyrazol-4-yl]ethanone
Synonyms
1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]ethanone
CAS Number
1015846-11-3
MDL Number
MFCD09055194

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 4002422 external link Add to cart
Data Source Data ID Price
ChemBridge
4002422 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4590325  LogD (pH = 7.4) 1.4590405 
Log P 1.4590405  Molar Refractivity 61.2857 cm3
Polarizability 23.661802 Å3 Polar Surface Area 44.12 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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