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618070-65-8 molecular structure
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ethyl 5-amino-1-(2-fluorophenyl)-1H-pyrazole-4-carboxylate

ChemBase ID: 124311
Molecular Formular: C12H12FN3O2
Molecular Mass: 249.2409832
Monoisotopic Mass: 249.09135486
SMILES and InChIs

SMILES:
n1(c(c(cn1)C(=O)OCC)N)c1c(F)cccc1
Canonical SMILES:
CCOC(=O)c1cnn(c1N)c1ccccc1F
InChI:
InChI=1S/C12H12FN3O2/c1-2-18-12(17)8-7-15-16(11(8)14)10-6-4-3-5-9(10)13/h3-7H,2,14H2,1H3
InChIKey:
NYHXOVWRDYMNGL-UHFFFAOYSA-N

Cite this record

CBID:124311 http://www.chembase.cn/molecule-124311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-amino-1-(2-fluorophenyl)-1H-pyrazole-4-carboxylate
IUPAC Traditional name
ethyl 5-amino-1-(2-fluorophenyl)pyrazole-4-carboxylate
Synonyms
ethyl 5-amino-1-(2-fluorophenyl)-1H-pyrazole-4-carboxylate
CAS Number
618070-65-8
MDL Number
MFCD03407403
PubChem SID
162218664
PubChem CID
4366863

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4366863 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4723163  LogD (pH = 7.4) 2.472415 
Log P 2.4724162  Molar Refractivity 65.3637 cm3
Polarizability 24.517073 Å3 Polar Surface Area 70.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.2 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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