5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 25776
• Molecular Formular: C16H12F3N3O2
• Molecular Mass: 335.2805896
• Monoisotopic Mass: 335.0881613
• SMILES: n12c(cc(nc1cc(n2)C(=O)O)c1cc(c(cc1)C)C)C(F)(F)F
• Canonical SMILES: OC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)c1ccc(c(c1)C)C
• InChI: InChI=1S/C16H12F3N3O2/c1-8-3-4-10(5-9(8)2)11-6-13(16(17,18)19)22-14(20-11)7-12(21-22)15(23)24/h3-7H,1-2H3,(H,23,24)
• InChIKey: BZBLGRDYDFDPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 5-(3,4-Dimethylphenyl)-7-(trifluoromethyl)-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09266606
• PubChem SID: 160989083
• PubChem CID: 25218923

CALCULATED PROPERTIES

• Acid pKa: 3.132814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2138107
• LogD (pH = 7.4): 1.0976048
• Log P: 4.554174
• Molar Refractivity: 91.3556 cm^3
• Polarizability: 30.298887 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