5-methyl-7-(pentafluoroethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 38033
• Molecular Formular: C10H10F5N3O2
• Molecular Mass: 299.197316
• Monoisotopic Mass: 299.06931768
• SMILES: n12c(cc(n2)C(=O)O)NC(CC1C(C(F)(F)F)(F)F)C
• Canonical SMILES: CC1CC(n2c(N1)cc(n2)C(=O)O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C10H10F5N3O2/c1-4-2-6(9(11,12)10(13,14)15)18-7(16-4)3-5(17-18)8(19)20/h3-4,6,16H,2H2,1H3,(H,19,20)
• InChIKey: PLAYSRYCRLUCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-7-(pentafluoroethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-7-(pentafluoroethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 5-Methyl-7-(pentafluoroethyl)-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04967187
• PubChem SID: 161001340
• PubChem CID: 5740506

CALCULATED PROPERTIES

• Acid pKa: 3.9168968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4342718
• LogD (pH = 7.4): -1.1794839
• Log P: 2.0271242
• Molar Refractivity: 68.3962 cm^3
• Polarizability: 20.445127 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false