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32332-98-2 molecular structure
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3-(furan-2-yl)-1H-pyrazole

ChemBase ID: 58102
Molecular Formular: C7H6N2O
Molecular Mass: 134.13534
Monoisotopic Mass: 134.04801282
SMILES and InChIs

SMILES:
[nH]1ccc(n1)c1ccco1
Canonical SMILES:
[nH]1ccc(n1)c1ccco1
InChI:
InChI=1S/C7H6N2O/c1-2-7(10-5-1)6-3-4-8-9-6/h1-5H,(H,8,9)
InChIKey:
XHTWJTDNZKWQON-UHFFFAOYSA-N

Cite this record

CBID:58102 http://www.chembase.cn/molecule-58102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(furan-2-yl)-1H-pyrazole
IUPAC Traditional name
3-(furan-2-yl)-1H-pyrazole
Synonyms
3-(2-Furyl)-1H-pyrazole
3-(Fur-2-yl)-1H-pyrazole
3-(furan-2-yl)-1H-pyrazole
CAS Number
32332-98-2
MDL Number
MFCD01859936
MFCD00973923
PubChem SID
162062865
PubChem CID
818920

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.057949  H Acceptors
H Donor LogD (pH = 5.5) 1.3707412 
LogD (pH = 7.4) 1.3707514  Log P 1.3707521 
Molar Refractivity 36.9005 cm3 Polarizability 14.963969 Å3
Polar Surface Area 41.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
101 - 103°C expand Show data source
Hydrophobicity(logP)
1.725 expand Show data source
Storage Warning
IRRITANT expand Show data source
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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