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1015846-07-7 molecular structure
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1-[1-(2-methylphenyl)-1H-pyrazol-4-yl]ethan-1-one

ChemBase ID: 306584
Molecular Formular: C12H12N2O
Molecular Mass: 200.23648
Monoisotopic Mass: 200.09496301
SMILES and InChIs

SMILES:
n1(ncc(c1)C(=O)C)c1c(C)cccc1
Canonical SMILES:
Cc1ccccc1n1ncc(c1)C(=O)C
InChI:
InChI=1S/C12H12N2O/c1-9-5-3-4-6-12(9)14-8-11(7-13-14)10(2)15/h3-8H,1-2H3
InChIKey:
HGJGSNIKFGKXQM-UHFFFAOYSA-N

Cite this record

CBID:306584 http://www.chembase.cn/molecule-306584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(2-methylphenyl)-1H-pyrazol-4-yl]ethan-1-one
IUPAC Traditional name
1-[1-(2-methylphenyl)pyrazol-4-yl]ethanone
Synonyms
1-[1-(2-methylphenyl)-1H-pyrazol-4-yl]ethanone
CAS Number
1015846-07-7
MDL Number
MFCD09055191

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) 2.1301253  LogD (pH = 7.4) 2.1301332 
Log P 2.1301332  Molar Refractivity 59.8637 cm3
Polarizability 22.918316 Å3 Polar Surface Area 34.89 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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