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83702-52-7 molecular structure
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6-acetyl-7-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

ChemBase ID: 40009
Molecular Formular: C10H8N4O
Molecular Mass: 200.19672
Monoisotopic Mass: 200.0698109
SMILES and InChIs

SMILES:
n12c(ncc(c1C)C(=O)C)c(cn2)C#N
Canonical SMILES:
N#Cc1cnn2c1ncc(c2C)C(=O)C
InChI:
InChI=1S/C10H8N4O/c1-6-9(7(2)15)5-12-10-8(3-11)4-13-14(6)10/h4-5H,1-2H3
InChIKey:
OVSWMPRBOLNAMS-UHFFFAOYSA-N

Cite this record

CBID:40009 http://www.chembase.cn/molecule-40009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-acetyl-7-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
IUPAC Traditional name
6-acetyl-7-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
Synonyms
6-Acetyl-7-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CAS Number
83702-52-7
MDL Number
MFCD00664254
PubChem SID
162044772
PubChem CID
639250

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 639250 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.296723  H Acceptors
H Donor LogD (pH = 5.5) 0.26627418 
LogD (pH = 7.4) 0.2662776  Log P 0.26627764 
Molar Refractivity 65.0477 cm3 Polarizability 19.763565 Å3
Polar Surface Area 71.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175 - 178 °C expand Show data source
175-178°C expand Show data source
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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