5-(2H-1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 50873
• Molecular Formular: C15H12F3N3O4
• Molecular Mass: 355.2686896
• Monoisotopic Mass: 355.07799054
• SMILES: c12n(C(C(F)(F)F)CC(N2)c2cc3c(OCO3)cc2)ncc1C(=O)O
• Canonical SMILES: OC(=O)c1cnn2c1NC(CC2C(F)(F)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H12F3N3O4/c16-15(17,18)12-4-9(7-1-2-10-11(3-7)25-6-24-10)20-13-8(14(22)23)5-19-21(12)13/h1-3,5,9,12,20H,4,6H2,(H,22,23)
• InChIKey: BLNNAPTWPAAZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-3-carboxylic

Database IDs

• MDL Number: MFCD01924034
• PubChem SID: 162055636
• PubChem CID: 5347965

CALCULATED PROPERTIES

• Acid pKa: 4.047333
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0877174
• LogD (pH = 7.4): -0.56750953
• Log P: 2.5815296
• Molar Refractivity: 89.7311 cm^3
• Polarizability: 28.850409 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false