7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 38024
• Molecular Formular: C14H9F2N3O2
• Molecular Mass: 289.2369664
• Monoisotopic Mass: 289.06628298
• SMILES: c12n(c(cc(n2)c2ccccc2)C(F)F)ncc1C(=O)O
• Canonical SMILES: FC(c1cc(nc2n1ncc2C(=O)O)c1ccccc1)F
• InChI: InChI=1S/C14H9F2N3O2/c15-12(16)11-6-10(8-4-2-1-3-5-8)18-13-9(14(20)21)7-17-19(11)13/h1-7,12H,(H,20,21)
• InChIKey: WUEFCEKTVQAEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 7-(Difluoromethyl)-5-phenylpyrazolo-[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD02253717
• PubChem SID: 161001331
• PubChem CID: 1952340

CALCULATED PROPERTIES

• Acid pKa: 3.463893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62508994
• LogD (pH = 7.4): -0.7335065
• Log P: 2.6527202
• Molar Refractivity: 80.7555 cm^3
• Polarizability: 26.985195 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false