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137278-69-4 molecular structure
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ethyl 5-amino-1-[(2-fluorophenyl)methyl]-1H-pyrazole-4-carboxylate

ChemBase ID: 117917
Molecular Formular: C13H14FN3O2
Molecular Mass: 263.2675632
Monoisotopic Mass: 263.10700492
SMILES and InChIs

SMILES:
c1(c(n(nc1)Cc1c(F)cccc1)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnn(c1N)Cc1ccccc1F
InChI:
InChI=1S/C13H14FN3O2/c1-2-19-13(18)10-7-16-17(12(10)15)8-9-5-3-4-6-11(9)14/h3-7H,2,8,15H2,1H3
InChIKey:
HADHFSVODRHBSQ-UHFFFAOYSA-N

Cite this record

CBID:117917 http://www.chembase.cn/molecule-117917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-amino-1-[(2-fluorophenyl)methyl]-1H-pyrazole-4-carboxylate
IUPAC Traditional name
ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxylate
Synonyms
ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-4-carboxylate
CAS Number
137278-69-4
MDL Number
MFCD16631855
PubChem SID
162091112
PubChem CID
15163347

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2161-0044 external link Add to cart Please log in.
Data Source Data ID
PubChem 15163347 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5387092  LogD (pH = 7.4) 2.538928 
Log P 2.538931  Molar Refractivity 80.518 cm3
Polarizability 25.622158 Å3 Polar Surface Area 70.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.834 expand Show data source
Purity
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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