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1042768-00-2 molecular structure
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3-cyclopropyl-5-(difluoromethyl)-1H-pyrazole

ChemBase ID: 33708
Molecular Formular: C7H8F2N2
Molecular Mass: 158.1486264
Monoisotopic Mass: 158.06555471
SMILES and InChIs

SMILES:
c1(cc(n[nH]1)C1CC1)C(F)F
Canonical SMILES:
FC(c1[nH]nc(c1)C1CC1)F
InChI:
InChI=1S/C7H8F2N2/c8-7(9)6-3-5(10-11-6)4-1-2-4/h3-4,7H,1-2H2,(H,10,11)
InChIKey:
QOGBWRRHJQSLCY-UHFFFAOYSA-N

Cite this record

CBID:33708 http://www.chembase.cn/molecule-33708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyclopropyl-5-(difluoromethyl)-1H-pyrazole
IUPAC Traditional name
3-cyclopropyl-5-(difluoromethyl)-1H-pyrazole
Synonyms
3-Cyclopropyl-5-(difluoromethyl)-1H-pyrazole
CAS Number
1042768-00-2
MDL Number
MFCD08457676
MFCD04967413
PubChem SID
160997015
PubChem CID
7147403

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7147403 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.275133  H Acceptors
H Donor LogD (pH = 5.5) 1.4972776 
LogD (pH = 7.4) 1.4976773  Log P 1.4976853 
Molar Refractivity 36.6976 cm3 Polarizability 13.270256 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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