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MFCD03791150 molecular structure
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3-methyl-1-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine

ChemBase ID: 40110
Molecular Formular: C17H13F3N4O2
Molecular Mass: 362.3059296
Monoisotopic Mass: 362.09906034
SMILES and InChIs

SMILES:
c1(c(c(nn1c1ccc(cc1)[N+](=O)[O-])C)c1cc(ccc1)C(F)(F)F)N
Canonical SMILES:
Cc1nn(c(c1c1cccc(c1)C(F)(F)F)N)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C17H13F3N4O2/c1-10-15(11-3-2-4-12(9-11)17(18,19)20)16(21)23(22-10)13-5-7-14(8-6-13)24(25)26/h2-9H,21H2,1H3
InChIKey:
LBDPUEXMHWLHKB-UHFFFAOYSA-N

Cite this record

CBID:40110 http://www.chembase.cn/molecule-40110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
IUPAC Traditional name
5-methyl-2-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
Synonyms
3-Methyl-1-(4-nitrophenyl)-4-[3-(trifluoromethyl)-phenyl]-1H-pyrazol-5-ylamine
3-Methyl-1-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
3-methyl-1-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-ylamine
MDL Number
MFCD03791150
PubChem SID
162044873
PubChem CID
2782978

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782978 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9101896  LogD (pH = 7.4) 3.9157858 
Log P 3.9158576  Molar Refractivity 91.3995 cm3
Polarizability 34.11458 Å3 Polar Surface Area 89.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163 - 165 °C expand Show data source
163-165°C expand Show data source
Storage Warning
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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