7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 243764
• Molecular Formular: C14H8F3N3O2
• Molecular Mass: 307.2274296
• Monoisotopic Mass: 307.05686117
• SMILES: n12c(c(cn1)C(=O)O)nccc2c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)c1cnn2c1nccc2c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H8F3N3O2/c15-14(16,17)9-3-1-8(2-4-9)11-5-6-18-12-10(13(21)22)7-19-20(11)12/h1-7H,(H,21,22)
• InChIKey: GELXSWMAYFQGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD22578745
• PubChem SID: 164299674
• PubChem CID: 71757341

CALCULATED PROPERTIES

• Acid pKa: 3.4673705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73122025
• LogD (pH = 7.4): -0.6296509
• Log P: 2.7556305
• Molar Refractivity: 82.0172 cm^3
• Polarizability: 26.79851 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.382

Product Information

• Purity: 95%