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65156-70-9 molecular structure
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1-butyl-3-methyl-4,5-dihydro-1H-pyrazol-5-one

ChemBase ID: 239410
Molecular Formular: C8H14N2O
Molecular Mass: 154.20956
Monoisotopic Mass: 154.11061308
SMILES and InChIs

SMILES:
N1(N=C(CC1=O)C)CCCC
Canonical SMILES:
CCCCN1N=C(CC1=O)C
InChI:
InChI=1S/C8H14N2O/c1-3-4-5-10-8(11)6-7(2)9-10/h3-6H2,1-2H3
InChIKey:
URLKJZYEIINRBY-UHFFFAOYSA-N

Cite this record

CBID:239410 http://www.chembase.cn/molecule-239410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butyl-3-methyl-4,5-dihydro-1H-pyrazol-5-one
IUPAC Traditional name
2-butyl-5-methyl-4H-pyrazol-3-one
Synonyms
2-butyl-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CAS Number
65156-70-9
MDL Number
MFCD02293139
PubChem SID
164295320
PubChem CID
4386080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11012 external link Add to cart Please log in.
Data Source Data ID
PubChem 4386080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.835682  H Acceptors
H Donor LogD (pH = 5.5) 1.1925591 
LogD (pH = 7.4) 1.1926385  Log P 1.1926411 
Molar Refractivity 43.5885 cm3 Polarizability 16.676847 Å3
Polar Surface Area 32.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.008 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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