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90004-19-6 molecular structure
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7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

ChemBase ID: 61050
Molecular Formular: C8H7N3O2
Molecular Mass: 177.16008
Monoisotopic Mass: 177.05382648
SMILES and InChIs

SMILES:
c1(c(n2c(nc1)ccn2)C)C(=O)O
Canonical SMILES:
OC(=O)c1cnc2n(c1C)ncc2
InChI:
InChI=1S/C8H7N3O2/c1-5-6(8(12)13)4-9-7-2-3-10-11(5)7/h2-4H,1H3,(H,12,13)
InChIKey:
BQAWUJRDPDWOQL-UHFFFAOYSA-N

Cite this record

CBID:61050 http://www.chembase.cn/molecule-61050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
IUPAC Traditional name
7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
Synonyms
7-Methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CAS Number
90004-19-6
MDL Number
MFCD11982988
PubChem SID
162026791
PubChem CID
39000065

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 39000065 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4853296  H Acceptors
H Donor LogD (pH = 5.5) -1.4999881 
LogD (pH = 7.4) -2.8708956  Log P 0.5101169 
Molar Refractivity 56.1795 cm3 Polarizability 16.562016 Å3
Polar Surface Area 67.49 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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