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MFCD03791200 molecular structure
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7-amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile

ChemBase ID: 40879
Molecular Formular: C15H10F3N5
Molecular Mass: 317.2686096
Monoisotopic Mass: 317.08883001
SMILES and InChIs

SMILES:
n12c(c(c(n1)C)c1cc(ccc1)C(F)(F)F)ncc(c2N)C#N
Canonical SMILES:
N#Cc1cnc2n(c1N)nc(c2c1cccc(c1)C(F)(F)F)C
InChI:
InChI=1S/C15H10F3N5/c1-8-12(9-3-2-4-11(5-9)15(16,17)18)14-21-7-10(6-19)13(20)23(14)22-8/h2-5,7H,20H2,1H3
InChIKey:
FGMPVSLWIIHBQU-UHFFFAOYSA-N

Cite this record

CBID:40879 http://www.chembase.cn/molecule-40879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
IUPAC Traditional name
7-amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
Synonyms
7-Amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
7-Amino-2-methyl-3-[3-(trifluoromethyl)phenyl]-pyrazolo[1,5-a]pyrimidine-6-carbonitrile
MDL Number
MFCD03791200
PubChem SID
162045642
PubChem CID
2783020

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4257386  LogD (pH = 7.4) 2.4258761 
Log P 2.4258778  Molar Refractivity 89.1503 cm3
Polarizability 29.104172 Å3 Polar Surface Area 80.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230 - 232 °C expand Show data source
230-232°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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