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2749-59-9 molecular structure
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2,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one

ChemBase ID: 70558
Molecular Formular: C5H8N2O
Molecular Mass: 112.12982
Monoisotopic Mass: 112.06366289
SMILES and InChIs

SMILES:
[nH]1n(c(=O)cc1C)C
Canonical SMILES:
Cc1[nH]n(c(=O)c1)C
InChI:
InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,6H,1-2H3
InChIKey:
JXPVQFCUIAKFLT-UHFFFAOYSA-N

Cite this record

CBID:70558 http://www.chembase.cn/molecule-70558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one
IUPAC Traditional name
2,5-dimethyl-1H-pyrazol-3-one
Synonyms
2,5-Dimethyl-1H-pyrazol-3(2H)-one
CAS Number
2749-59-9
PubChem SID
162036273
PubChem CID
2766847

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076121 external link Add to cart Please log in.
Data Source Data ID
PubChem 2766847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.061717  H Acceptors
H Donor LogD (pH = 5.5) -0.38219947 
LogD (pH = 7.4) -0.4610899  Log P -0.3810807 
Molar Refractivity 42.3574 cm3 Polarizability 11.336106 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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