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1072944-86-5 molecular structure
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5-amino-1-(2,5-difluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

ChemBase ID: 292075
Molecular Formular: C11H8F2N4
Molecular Mass: 234.2048264
Monoisotopic Mass: 234.07170272
SMILES and InChIs

SMILES:
N#Cc1c(N)n(c2cc(F)ccc2F)nc1C
Canonical SMILES:
N#Cc1c(C)nn(c1N)c1cc(F)ccc1F
InChI:
InChI=1S/C11H8F2N4/c1-6-8(5-14)11(15)17(16-6)10-4-7(12)2-3-9(10)13/h2-4H,15H2,1H3
InChIKey:
MOWGIQYVXLFKHE-UHFFFAOYSA-N

Cite this record

CBID:292075 http://www.chembase.cn/molecule-292075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-(2,5-difluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile
IUPAC Traditional name
5-amino-1-(2,5-difluorophenyl)-3-methylpyrazole-4-carbonitrile
Synonyms
5-Amino-1-(2,5-difluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile
CAS Number
1072944-86-5
MDL Number
MFCD11053836
PubChem SID
180677606
PubChem CID
46738949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239720 Please log in.
Data Source Data ID
PubChem 46738949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5908365  LogD (pH = 7.4) 1.5922811 
Log P 1.5922996  Molar Refractivity 59.1193 cm3
Polarizability 21.556868 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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