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851776-29-9 molecular structure
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1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonitrile

ChemBase ID: 71046
Molecular Formular: C7H7N3
Molecular Mass: 133.15058
Monoisotopic Mass: 133.06399724
SMILES and InChIs

SMILES:
n1c(c2c([nH]1)CCC2)C#N
Canonical SMILES:
N#Cc1n[nH]c2c1CCC2
InChI:
InChI=1S/C7H7N3/c8-4-7-5-2-1-3-6(5)9-10-7/h1-3H2,(H,9,10)
InChIKey:
OEYYFSWAMQIPCS-UHFFFAOYSA-N

Cite this record

CBID:71046 http://www.chembase.cn/molecule-71046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonitrile
IUPAC Traditional name
1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonitrile
Synonyms
1H,4H,5H,6H-Cyclopenta[c]pyrazole-3-carbonitrile
CAS Number
851776-29-9
MDL Number
MFCD11109619
PubChem SID
162036752
PubChem CID
23135139

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23135139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.9116535  H Acceptors
H Donor LogD (pH = 5.5) 1.2911516 
LogD (pH = 7.4) 1.2911555  Log P 1.2911556 
Molar Refractivity 38.0077 cm3 Polarizability 13.624458 Å3
Polar Surface Area 52.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
179 - 182 °C expand Show data source
179-182°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
>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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