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197367-75-2 molecular structure
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7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

ChemBase ID: 50829
Molecular Formular: C7H5N3O3
Molecular Mass: 179.1329
Monoisotopic Mass: 179.03309104
SMILES and InChIs

SMILES:
n12c(=O)c(c[nH]c1ccn2)C(=O)O
Canonical SMILES:
OC(=O)c1c[nH]c2n(c1=O)ncc2
InChI:
InChI=1S/C7H5N3O3/c11-6-4(7(12)13)3-8-5-1-2-9-10(5)6/h1-3,8H,(H,12,13)
InChIKey:
JKTDETWPCYQKLN-UHFFFAOYSA-N

Cite this record

CBID:50829 http://www.chembase.cn/molecule-50829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
IUPAC Traditional name
7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
Synonyms
7-Oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CAS Number
197367-75-2
MDL Number
MFCD12406132
PubChem SID
162055592
PubChem CID
16106426

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 16106426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0846038  H Acceptors
H Donor LogD (pH = 5.5) -2.6920779 
LogD (pH = 7.4) -3.770893  Log P -0.30719036 
Molar Refractivity 42.9012 cm3 Polarizability 15.419765 Å3
Polar Surface Area 84.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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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