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

• ChemBase ID: 37993
• Molecular Formular: C14H11ClF3N3O2
• Molecular Mass: 345.7042496
• Monoisotopic Mass: 345.04918895
• SMILES: c12n(nc(c1Cl)C(=O)O)C(C(F)(F)F)CC(N2)c1ccccc1
• Canonical SMILES: OC(=O)c1nn2c(c1Cl)NC(CC2C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C14H11ClF3N3O2/c15-10-11(13(22)23)20-21-9(14(16,17)18)6-8(19-12(10)21)7-4-2-1-3-5-7/h1-5,8-9,19H,6H2,(H,22,23)
• InChIKey: RQMWBEVLHVOEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-phenyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-5-phenyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 3-Chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetr ahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid; 3-Chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 312699-22-2
• MDL Number: MFCD01922903
• PubChem SID: 161001300
• PubChem CID: 5347595

CALCULATED PROPERTIES

• Acid pKa: 3.7794805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5754524
• LogD (pH = 7.4): 0.026177075
• Log P: 3.2981913
• Molar Refractivity: 88.397 cm^3
• Polarizability: 28.239666 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false