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725693-84-5 molecular structure
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6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

ChemBase ID: 17349
Molecular Formular: C9H9N3O3
Molecular Mass: 207.18606
Monoisotopic Mass: 207.06439116
SMILES and InChIs

SMILES:
c12n(cc(cn2)CCO)ncc1C(=O)O
Canonical SMILES:
OCCc1cnc2n(c1)ncc2C(=O)O
InChI:
InChI=1S/C9H9N3O3/c13-2-1-6-3-10-8-7(9(14)15)4-11-12(8)5-6/h3-5,13H,1-2H2,(H,14,15)
InChIKey:
ZHSNJCKEJWLPRA-UHFFFAOYSA-N

Cite this record

CBID:17349 http://www.chembase.cn/molecule-17349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
IUPAC Traditional name
6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Synonyms
6-(2-Hydroxy-ethyl)-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CAS Number
725693-84-5
MDL Number
MFCD06164032
PubChem SID
160980656
PubChem CID
3161120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3161120 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.469203  H Acceptors
H Donor LogD (pH = 5.5) -2.190828 
LogD (pH = 7.4) -3.5529087  Log P -0.16813304 
Molar Refractivity 62.6007 cm3 Polarizability 19.073183 Å3
Polar Surface Area 87.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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