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1072944-83-2 molecular structure
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5-amino-1-(2-fluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

ChemBase ID: 290399
Molecular Formular: C11H9FN4
Molecular Mass: 216.2143632
Monoisotopic Mass: 216.08112453
SMILES and InChIs

SMILES:
N#Cc1c(N)n(c2ccccc2F)nc1C
Canonical SMILES:
N#Cc1c(C)nn(c1N)c1ccccc1F
InChI:
InChI=1S/C11H9FN4/c1-7-8(6-13)11(14)16(15-7)10-5-3-2-4-9(10)12/h2-5H,14H2,1H3
InChIKey:
QNBKHEZBLNRZEU-UHFFFAOYSA-N

Cite this record

CBID:290399 http://www.chembase.cn/molecule-290399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-(2-fluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile
IUPAC Traditional name
5-amino-1-(2-fluorophenyl)-3-methylpyrazole-4-carbonitrile
Synonyms
5-Amino-1-(2-fluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile
CAS Number
1072944-83-2
PubChem SID
180675930
PubChem CID
46738875

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229337 Please log in.
Data Source Data ID
PubChem 46738875 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4481311  LogD (pH = 7.4) 1.4495791 
Log P 1.4495977  Molar Refractivity 58.9029 cm3
Polarizability 21.811447 Å3 Polar Surface Area 67.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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