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1015846-09-9 molecular structure
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1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethan-1-one

ChemBase ID: 306588
Molecular Formular: C12H12N2O2
Molecular Mass: 216.23588
Monoisotopic Mass: 216.08987763
SMILES and InChIs

SMILES:
c1(cn(nc1)c1ccc(cc1)OC)C(=O)C
Canonical SMILES:
COc1ccc(cc1)n1ncc(c1)C(=O)C
InChI:
InChI=1S/C12H12N2O2/c1-9(15)10-7-13-14(8-10)11-3-5-12(16-2)6-4-11/h3-8H,1-2H3
InChIKey:
PGMYSSDXHWIJPK-UHFFFAOYSA-N

Cite this record

CBID:306588 http://www.chembase.cn/molecule-306588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethan-1-one
IUPAC Traditional name
1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethanone
Synonyms
1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethanone
CAS Number
1015846-09-9
MDL Number
MFCD09055193

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 23.658037 Å3 Polar Surface Area 44.12 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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