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74990-43-5 molecular structure
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5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile

ChemBase ID: 44384
Molecular Formular: C11H6F3N5O2
Molecular Mass: 297.1928496
Monoisotopic Mass: 297.04735912
SMILES and InChIs

SMILES:
c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])n1c(c(cn1)C#N)N
Canonical SMILES:
N#Cc1cnn(c1N)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:
InChI=1S/C11H6F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2
InChIKey:
CHSSXZWQMONVKB-UHFFFAOYSA-N

Cite this record

CBID:44384 http://www.chembase.cn/molecule-44384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile
IUPAC Traditional name
5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
Synonyms
5-Amino-1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile
CAS Number
74990-43-5
MDL Number
MFCD00205968
PubChem SID
162049147
PubChem CID
2797272

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2797272 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.993219  LogD (pH = 7.4) 1.9933565 
Log P 1.9933583  Molar Refractivity 67.3934 cm3
Polarizability 23.623825 Å3 Polar Surface Area 113.45 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
231 - 233 °C expand Show data source
231-233°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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