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33545-44-7 molecular structure
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3-(furan-2-yl)-1H-pyrazol-5-yl propanoate

ChemBase ID: 296076
Molecular Formular: C10H10N2O3
Molecular Mass: 206.198
Monoisotopic Mass: 206.06914219
SMILES and InChIs

SMILES:
CCC(=O)Oc1cc(n[nH]1)c1ccco1
Canonical SMILES:
CCC(=O)Oc1[nH]nc(c1)c1ccco1
InChI:
InChI=1S/C10H10N2O3/c1-2-10(13)15-9-6-7(11-12-9)8-4-3-5-14-8/h3-6H,2H2,1H3,(H,11,12)
InChIKey:
KPWGOESPNKREOE-UHFFFAOYSA-N

Cite this record

CBID:296076 http://www.chembase.cn/molecule-296076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(furan-2-yl)-1H-pyrazol-5-yl propanoate
IUPAC Traditional name
5-(furan-2-yl)-2H-pyrazol-3-yl propanoate
Synonyms
3-(2-Furyl)-1H-pyrazole-5-carboxylic acid ethyl ester
Ethyl 3-(2-furyl)-1H-pyrazole-5-carboxylate
3-(2-呋喃)-1H-吡唑-5-甲酸乙酯
CAS Number
33545-44-7
MDL Number
MFCD09953454
PubChem SID
180681607
PubChem CID
42552887

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 42552887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.320174  H Acceptors
H Donor LogD (pH = 5.5) 1.7671942 
LogD (pH = 7.4) 1.7198269  Log P 1.76784 
Molar Refractivity 51.9131 cm3 Polarizability 21.247616 Å3
Polar Surface Area 68.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135-137°C expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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