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66121-72-0 molecular structure
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1-methyl-1H-pyrazole-5-carbonitrile

ChemBase ID: 71721
Molecular Formular: C5H5N3
Molecular Mass: 107.1133
Monoisotopic Mass: 107.04834718
SMILES and InChIs

SMILES:
n1(c(ccn1)C#N)C
Canonical SMILES:
Cn1nccc1C#N
InChI:
InChI=1S/C5H5N3/c1-8-5(4-6)2-3-7-8/h2-3H,1H3
InChIKey:
WMZMVWZFGUVSTA-UHFFFAOYSA-N

Cite this record

CBID:71721 http://www.chembase.cn/molecule-71721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-pyrazole-5-carbonitrile
IUPAC Traditional name
2-methylpyrazole-3-carbonitrile
Synonyms
1-Methyl-1H-pyrazole-5-carbonitrile
CAS Number
66121-72-0
MDL Number
MFCD09701708
PubChem SID
162037142
PubChem CID
13464587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13464587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.17718151  LogD (pH = 7.4) 0.17720291 
Log P 0.17720318  Molar Refractivity 40.5605 cm3
Polarizability 10.747178 Å3 Polar Surface Area 41.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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