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478047-15-3 molecular structure
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6-methyl-4-(trifluoromethyl)-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-amine

ChemBase ID: 41427
Molecular Formular: C6H6F3N5
Molecular Mass: 205.1405496
Monoisotopic Mass: 205.05752988
SMILES and InChIs

SMILES:
c1(c2c(n(n1)C)[nH]nc2N)C(F)(F)F
Canonical SMILES:
FC(c1nn(c2c1c(N)n[nH]2)C)(F)F
InChI:
InChI=1S/C6H6F3N5/c1-14-5-2(4(10)11-12-5)3(13-14)6(7,8)9/h1H3,(H3,10,11,12)
InChIKey:
PNNBPXFAOLMXLR-UHFFFAOYSA-N

Cite this record

CBID:41427 http://www.chembase.cn/molecule-41427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-4-(trifluoromethyl)-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-amine
IUPAC Traditional name
6-methyl-4-(trifluoromethyl)-1H-[1,2]diazolo[3,4-c]pyrazol-3-amine
Synonyms
6-Methyl-4-(trifluoromethyl)-1,6-dihydropyrazolo-[3,4-c]pyrazol-3-ylamine
6-Methyl-4-(trifluoromethyl)-1,6-dihydropyrazolo[3,4-c]pyrazol-3-ylamine
CAS Number
478047-15-3
MDL Number
MFCD02186560
PubChem SID
162046190
PubChem CID
1477607

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1477607 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.434654  H Acceptors
H Donor LogD (pH = 5.5) 1.0318122 
LogD (pH = 7.4) 1.0319943  Log P 1.0319967 
Molar Refractivity 54.61 cm3 Polarizability 15.11858 Å3
Polar Surface Area 72.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122 - 124 °C expand Show data source
122-124°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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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