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1159511-21-3 molecular structure
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1-(1H-indazol-4-yl)ethan-1-one

ChemBase ID: 64703
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
c1ccc2[nH]ncc2c1C(=O)C
Canonical SMILES:
CC(=O)c1cccc2c1cn[nH]2
InChI:
InChI=1S/C9H8N2O/c1-6(12)7-3-2-4-9-8(7)5-10-11-9/h2-5H,1H3,(H,10,11)
InChIKey:
KNEPJECVXQDROO-UHFFFAOYSA-N

Cite this record

CBID:64703 http://www.chembase.cn/molecule-64703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1H-indazol-4-yl)ethan-1-one
IUPAC Traditional name
1-(1H-indazol-4-yl)ethanone
Synonyms
1-(1H-Indazol-4-yl)ethan-1-one
4-Acetyl-1H-indazole
1-(1H-Indazol-4-yl)ethanone
CAS Number
1159511-21-3
MDL Number
MFCD11869762
PubChem SID
162030442
PubChem CID
44119222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.448361  H Acceptors
H Donor LogD (pH = 5.5) 0.85394466 
LogD (pH = 7.4) 0.8535763  Log P 0.8539552 
Molar Refractivity 46.4759 cm3 Polarizability 18.391823 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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