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56699-23-1 molecular structure
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methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate

ChemBase ID: 250781
Molecular Formular: C8H12N2O2
Molecular Mass: 168.19308
Monoisotopic Mass: 168.08987763
SMILES and InChIs

SMILES:
c1(c([nH]nc1C)C)CC(=O)OC
Canonical SMILES:
COC(=O)Cc1c(C)n[nH]c1C
InChI:
InChI=1S/C8H12N2O2/c1-5-7(4-8(11)12-3)6(2)10-9-5/h4H2,1-3H3,(H,9,10)
InChIKey:
WHKGHOQWAPGILZ-UHFFFAOYSA-N

Cite this record

CBID:250781 http://www.chembase.cn/molecule-250781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
IUPAC Traditional name
methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
Synonyms
methyl (3,5-dimethyl-1H-pyrazol-4-yl)acetate
CAS Number
56699-23-1
MDL Number
MFCD07685912
PubChem SID
164306691
PubChem CID
7131483

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-15247 external link Add to cart Please log in.
Data Source Data ID
PubChem 7131483 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.100538  H Acceptors
H Donor LogD (pH = 5.5) 0.38896737 
LogD (pH = 7.4) 0.3919652  Log P 0.39200366 
Molar Refractivity 45.5633 cm3 Polarizability 16.980696 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
52 - 54°C expand Show data source
Hydrophobicity(logP)
0.357 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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