3-(3-fluorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 115092
• Molecular Formular: C15H12FN3O2
• Molecular Mass: 285.2730832
• Monoisotopic Mass: 285.09135486
• SMILES: c12n(nc(c1c1cc(F)ccc1)C)c(c(cn2)C(=O)O)C
• Canonical SMILES: Fc1cccc(c1)c1c(C)nn2c1ncc(c2C)C(=O)O
• InChI: InChI=1S/C15H12FN3O2/c1-8-13(10-4-3-5-11(16)6-10)14-17-7-12(15(20)21)9(2)19(14)18-8/h3-7H,1-2H3,(H,20,21)
• InChIKey: YYTAOGNQWZGQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 3-(3-fluorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 3-(3-fluorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD16652858
• PubChem SID: 162100234
• PubChem CID: 45496388

CALCULATED PROPERTIES

• Acid pKa: 3.4857662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40891212
• LogD (pH = 7.4): -0.953261
• Log P: 2.2574346
• Molar Refractivity: 86.1236 cm^3
• Polarizability: 28.866833 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.56

Product Information

• Purity: 95+%