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31272-04-5 molecular structure
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1-methyl-3-propyl-4,5-dihydro-1H-pyrazol-5-one

ChemBase ID: 78994
Molecular Formular: C7H12N2O
Molecular Mass: 140.18298
Monoisotopic Mass: 140.09496301
SMILES and InChIs

SMILES:
N1(N=C(CCC)CC1=O)C
Canonical SMILES:
CCCC1=NN(C(=O)C1)C
InChI:
InChI=1S/C7H12N2O/c1-3-4-6-5-7(10)9(2)8-6/h3-5H2,1-2H3
InChIKey:
RULINAPACRUGOF-UHFFFAOYSA-N

Cite this record

CBID:78994 http://www.chembase.cn/molecule-78994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-propyl-4,5-dihydro-1H-pyrazol-5-one
IUPAC Traditional name
2-methyl-5-propyl-4H-pyrazol-3-one
Synonyms
1-methyl-3-propyl-4,5-dihydro-1H-pyrazol-5-one
2,4-Dihydro-2-methyl-5-n-propyl-3H-pyrazol-3-one
1-Methyl-3-n-propyl-2-pyrazolin-5-one
1-甲基-3-正-丙基-2-吡唑啉-5-酮
CAS Number
31272-04-5
MDL Number
MFCD00051849
Beilstein Number
637013
PubChem SID
162043757
PubChem CID
520516

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 520516 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.678606  H Acceptors
H Donor LogD (pH = 5.5) 1.0137866 
LogD (pH = 7.4) 1.0138437  Log P 1.0138466 
Molar Refractivity 38.9428 cm3 Polarizability 14.840592 Å3
Polar Surface Area 32.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114-116°C expand Show data source
114-118°C expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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