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436088-41-4 molecular structure
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5-tert-butyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

ChemBase ID: 13031
Molecular Formular: C12H16F3N3O2
Molecular Mass: 291.2695496
Monoisotopic Mass: 291.11946143
SMILES and InChIs

SMILES:
n12c(NC(CC1C(F)(F)F)C(C)(C)C)cc(n2)C(=O)O
Canonical SMILES:
OC(=O)c1cc2n(n1)C(CC(N2)C(C)(C)C)C(F)(F)F
InChI:
InChI=1S/C12H16F3N3O2/c1-11(2,3)7-5-8(12(13,14)15)18-9(16-7)4-6(17-18)10(19)20/h4,7-8,16H,5H2,1-3H3,(H,19,20)
InChIKey:
YKJBBJYORBOEOO-UHFFFAOYSA-N

Cite this record

CBID:13031 http://www.chembase.cn/molecule-13031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-tert-butyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
IUPAC Traditional name
5-tert-butyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Synonyms
5-tert-Butyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CAS Number
436088-41-4
MDL Number
MFCD03044656
PubChem SID
160976338
PubChem CID
5767464

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
010448 external link Add to cart Please log in.
Data Source Data ID
PubChem 5767464 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9164035  H Acceptors
H Donor LogD (pH = 5.5) 0.99888796 
LogD (pH = 7.4) -0.61476296  Log P 2.5919774 
Molar Refractivity 77.1219 cm3 Polarizability 24.074497 Å3
Polar Surface Area 67.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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