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54711-30-7 molecular structure
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5-amino-1-(2-cyanoethyl)-1H-pyrazole-4-carbonitrile

ChemBase ID: 76671
Molecular Formular: C7H7N5
Molecular Mass: 161.16398
Monoisotopic Mass: 161.07014525
SMILES and InChIs

SMILES:
n1cc(c(n1CCC#N)N)C#N
Canonical SMILES:
N#CCCn1ncc(c1N)C#N
InChI:
InChI=1S/C7H7N5/c8-2-1-3-12-7(10)6(4-9)5-11-12/h5H,1,3,10H2
InChIKey:
CCTAOBOPHUBPFD-UHFFFAOYSA-N

Cite this record

CBID:76671 http://www.chembase.cn/molecule-76671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-(2-cyanoethyl)-1H-pyrazole-4-carbonitrile
IUPAC Traditional name
5-amino-1-(2-cyanoethyl)pyrazole-4-carbonitrile
Synonyms
5-Amino-1-(2-cyanoethyl)-1H-pyrazol-4-yl cyanide
5-Amino-1-(2-cyanoethyl)-1H-pyrazole-4-carbonitrile
CAS Number
54711-30-7
MDL Number
MFCD00275486
PubChem SID
162041575
PubChem CID
335150

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 335150 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.70982254  LogD (pH = 7.4) -0.7094922 
Log P -0.709488  Molar Refractivity 54.4 cm3
Polarizability 15.522664 Å3 Polar Surface Area 91.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.989 expand Show data source
Storage Warning
Irritant 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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