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100114-57-6 molecular structure
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5-cyclopropyl-1H-pyrazole

ChemBase ID: 71789
Molecular Formular: C6H8N2
Molecular Mass: 108.14112
Monoisotopic Mass: 108.06874827
SMILES and InChIs

SMILES:
[nH]1c(ccn1)C1CC1
Canonical SMILES:
C1CC1c1ccn[nH]1
InChI:
InChI=1S/C6H8N2/c1-2-5(1)6-3-4-7-8-6/h3-5H,1-2H2,(H,7,8)
InChIKey:
TXWDVWSJMDFNQY-UHFFFAOYSA-N

Cite this record

CBID:71789 http://www.chembase.cn/molecule-71789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-cyclopropyl-1H-pyrazole
3-cyclopropyl-1H-pyrazole
IUPAC Traditional name
3-cyclopropyl-2H-pyrazole
3-cyclopropyl-1H-pyrazole
Synonyms
5-Cyclopropyl-1H-pyrazole
3-cyclopropyl-1H-pyrazole
CAS Number
100114-57-6
1071497-79-4
MDL Number
MFCD04970938
MFCD06739298
PubChem SID
162037171
PubChem CID
7017816

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.1537695  H Acceptors
H Donor LogD (pH = 5.5) 0.9003444 
LogD (pH = 7.4) 0.90075517  Log P 0.9007605 
Molar Refractivity 32.0885 cm3 Polarizability 11.849426 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.954 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
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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