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MFCD11558323 molecular structure
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4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-amine

ChemBase ID: 50897
Molecular Formular: C11H12FN3
Molecular Mass: 205.2314832
Monoisotopic Mass: 205.10152562
SMILES and InChIs

SMILES:
c1(c(n[nH]c1N)c1ccc(cc1)F)CC
Canonical SMILES:
CCc1c(N)[nH]nc1c1ccc(cc1)F
InChI:
InChI=1S/C11H12FN3/c1-2-9-10(14-15-11(9)13)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H3,13,14,15)
InChIKey:
OIGHDFCRGGCWOD-UHFFFAOYSA-N

Cite this record

CBID:50897 http://www.chembase.cn/molecule-50897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-amine
IUPAC Traditional name
4-ethyl-5-(4-fluorophenyl)-2H-pyrazol-3-amine
Synonyms
4-Ethyl-5-(4-fluoro-phenyl)-2H-pyrazol-3-ylamine
MDL Number
MFCD11558323
PubChem SID
162055660
PubChem CID
28283185

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
054425 external link Add to cart Please log in.
Data Source Data ID
PubChem 28283185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.458512  H Acceptors
H Donor LogD (pH = 5.5) 2.665378 
LogD (pH = 7.4) 2.6714842  Log P 2.6715624 
Molar Refractivity 58.3219 cm3 Polarizability 22.467093 Å3
Polar Surface Area 54.7 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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