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25939-87-1 molecular structure
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pyrazolo[1,5-a]pyrimidine-3-carbonitrile

ChemBase ID: 38064
Molecular Formular: C7H4N4
Molecular Mass: 144.13346
Monoisotopic Mass: 144.04359615
SMILES and InChIs

SMILES:
c12c(cnn1cccn2)C#N
Canonical SMILES:
N#Cc1cnn2c1nccc2
InChI:
InChI=1S/C7H4N4/c8-4-6-5-10-11-3-1-2-9-7(6)11/h1-3,5H
InChIKey:
RRHORVAOECWFPT-UHFFFAOYSA-N

Cite this record

CBID:38064 http://www.chembase.cn/molecule-38064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrazolo[1,5-a]pyrimidine-3-carbonitrile
IUPAC Traditional name
pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Synonyms
Pyrazolo[1,5-a]pyrimidine-3-carbonitrile
3-Cyanopyrazolo[1,5-a]pyrimidine
CAS Number
25939-87-1
MDL Number
MFCD01927799
PubChem SID
161001371
PubChem CID
819275

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 819275 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.50906575  LogD (pH = 7.4) 0.5090688 
Log P 0.5090688  Molar Refractivity 49.4952 cm3
Polarizability 14.241617 Å3 Polar Surface Area 53.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H311-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P361-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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