2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 254214
• Molecular Formular: C9H6F3N3O
• Molecular Mass: 229.1586496
• Monoisotopic Mass: 229.04629649
• SMILES: n12c(c(c(n2)C)C=O)nccc1C(F)(F)F
• Canonical SMILES: O=Cc1c(C)nn2c1nccc2C(F)(F)F
• InChI: InChI=1S/C9H6F3N3O/c1-5-6(4-16)8-13-3-2-7(9(10,11)12)15(8)14-5/h2-4H,1H3
• InChIKey: ZYBYHCUUUQINQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
• Synonyms: 2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

Database IDs

• MDL Number: MFCD09802111
• PubChem SID: 164310124
• PubChem CID: 25581325

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.29465
• LogD (pH = 7.4): 1.2946942
• Log P: 1.2946948
• Molar Refractivity: 60.8003 cm^3
• Polarizability: 17.454218 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.733

Product Information

• Purity: 95%