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1006436-44-7 molecular structure
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1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-amine

ChemBase ID: 242197
Molecular Formular: C5H6F3N3
Molecular Mass: 165.1164496
Monoisotopic Mass: 165.05138187
SMILES and InChIs

SMILES:
c1(c(cn(n1)C)N)C(F)(F)F
Canonical SMILES:
Cn1cc(c(n1)C(F)(F)F)N
InChI:
InChI=1S/C5H6F3N3/c1-11-2-3(9)4(10-11)5(6,7)8/h2H,9H2,1H3
InChIKey:
OHASPUNAEXVWEP-UHFFFAOYSA-N

Cite this record

CBID:242197 http://www.chembase.cn/molecule-242197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-amine
IUPAC Traditional name
1-methyl-3-(trifluoromethyl)pyrazol-4-amine
Synonyms
1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-amine
CAS Number
1006436-44-7
MDL Number
MFCD04970058
PubChem SID
164298107
PubChem CID
19620734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19620734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8358783  LogD (pH = 7.4) 0.83587873 
Log P 0.83587873  Molar Refractivity 45.2635 cm3
Polarizability 11.516777 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.606 expand Show data source
Purity
95% expand Show data source
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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