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345-07-3 molecular structure
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3-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine

ChemBase ID: 229531
Molecular Formular: C11H10F3N3
Molecular Mass: 241.2124096
Monoisotopic Mass: 241.082682
SMILES and InChIs

SMILES:
n1(c(cc(n1)C)N)c1cc(C(F)(F)F)ccc1
Canonical SMILES:
Cc1nn(c(c1)N)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C11H10F3N3/c1-7-5-10(15)17(16-7)9-4-2-3-8(6-9)11(12,13)14/h2-6H,15H2,1H3
InChIKey:
DAAKMPQKHLKAHN-UHFFFAOYSA-N

Cite this record

CBID:229531 http://www.chembase.cn/molecule-229531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
IUPAC Traditional name
5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
Synonyms
5-Methyl-2-(3-trifluoromethyl-phenyl)-2H-pyrazol-3-ylamine
CAS Number
345-07-3
MDL Number
MFCD04626544
PubChem SID
164285441
PubChem CID
3749228

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02210 external link Add to cart Please log in.
Data Source Data ID
PubChem 3749228 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.316851  LogD (pH = 7.4) 2.3284974 
Log P 2.328648  Molar Refractivity 58.9386 cm3
Polarizability 21.373734 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
89 - 91°C expand Show data source
Hydrophobicity(logP)
2.912 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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