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524036-11-1 molecular structure
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3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

ChemBase ID: 37997
Molecular Formular: C9H5ClF3N3O2
Molecular Mass: 279.6031096
Monoisotopic Mass: 279.00223876
SMILES and InChIs

SMILES:
c12n(c(C(F)(F)F)cc(n2)C)nc(c1Cl)C(=O)O
Canonical SMILES:
Cc1cc(n2c(n1)c(Cl)c(n2)C(=O)O)C(F)(F)F
InChI:
InChI=1S/C9H5ClF3N3O2/c1-3-2-4(9(11,12)13)16-7(14-3)5(10)6(15-16)8(17)18/h2H,1H3,(H,17,18)
InChIKey:
OWGWOFAOQYFJGZ-UHFFFAOYSA-N

Cite this record

CBID:37997 http://www.chembase.cn/molecule-37997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
IUPAC Traditional name
3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Synonyms
3-Chloro-5-methyl-7-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-2-carboxylic acid
3-Chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CAS Number
524036-11-1
MDL Number
MFCD02253966
PubChem SID
161001304
PubChem CID
1153121

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.997351  H Acceptors
H Donor LogD (pH = 5.5) -0.23537523 
LogD (pH = 7.4) -1.2452425  Log P 2.2296703 
Molar Refractivity 65.9053 cm3 Polarizability 20.106798 Å3
Polar Surface Area 67.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.935 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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