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

• ChemBase ID: 38000
• Molecular Formular: C11H7ClF3N3O2
• Molecular Mass: 305.6403896
• Monoisotopic Mass: 305.01788882
• SMILES: c12n(c(cc(n2)C2CC2)C(F)(F)F)nc(c1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1Cl)nc(cc2C(F)(F)F)C1CC1
• InChI: InChI=1S/C11H7ClF3N3O2/c12-7-8(10(19)20)17-18-6(11(13,14)15)3-5(4-1-2-4)16-9(7)18/h3-4H,1-2H2,(H,19,20)
• InChIKey: JTRFPJMVOIOIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 3-Chloro-5-cyclopropyl-7-(trifluoromethyl)-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD05239177
• PubChem SID: 161001307
• PubChem CID: 1153123

CALCULATED PROPERTIES

• Acid pKa: 2.9972935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.544372
• LogD (pH = 7.4): -0.46545255
• Log P: 3.0094664
• Molar Refractivity: 73.3045 cm^3
• Polarizability: 22.97849 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