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162103773 molecular structure
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3-methyl-4,5-dihydro-1H-pyrazole

ChemBase ID: 71717
Molecular Formular: C4H8N2
Molecular Mass: 84.11972
Monoisotopic Mass: 84.06874827
SMILES and InChIs

SMILES:
N1N=C(CC1)C
Canonical SMILES:
CC1=NNCC1
InChI:
InChI=1S/C4H8N2/c1-4-2-3-5-6-4/h5H,2-3H2,1H3
InChIKey:
MWCHLFKQTXSQJV-UHFFFAOYSA-N

Cite this record

CBID:71717 http://www.chembase.cn/molecule-71717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-4,5-dihydro-1H-pyrazole
IUPAC Traditional name
3-methyl-4,5-dihydro-1H-pyrazole
Synonyms
3-Methyl-4,5-dihydro-1H-pyrazole
PubChem SID
162103773
PubChem CID
558092

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077339 external link Add to cart Please log in.
Data Source Data ID
PubChem 558092 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.062497474  LogD (pH = 7.4) -0.016140757 
Log P -0.015516547  Molar Refractivity 35.2038 cm3
Polarizability 9.52133 Å3 Polar Surface Area 24.39 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

INTERNET

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