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66121-71-9 molecular structure
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1-methyl-1H-pyrazole-4-carbonitrile

ChemBase ID: 259622
Molecular Formular: C5H5N3
Molecular Mass: 107.1133
Monoisotopic Mass: 107.04834718
SMILES and InChIs

SMILES:
c1(cn(nc1)C)C#N
Canonical SMILES:
N#Cc1cnn(c1)C
InChI:
InChI=1S/C5H5N3/c1-8-4-5(2-6)3-7-8/h3-4H,1H3
InChIKey:
NIBQNKBEGIMBSV-UHFFFAOYSA-N

Cite this record

CBID:259622 http://www.chembase.cn/molecule-259622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-pyrazole-4-carbonitrile
IUPAC Traditional name
1-methylpyrazole-4-carbonitrile
Synonyms
1-methyl-1H-pyrazole-4-carbonitrile
CAS Number
66121-71-9
MDL Number
MFCD04969704
PubChem SID
164315532
PubChem CID
12747521

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12747521 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.25718963  LogD (pH = 7.4) 0.2572019 
Log P 0.25720206  Molar Refractivity 40.683 cm3
Polarizability 10.745005 Å3 Polar Surface Area 41.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
59 - 61°C expand Show data source
Hydrophobicity(logP)
0.193 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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