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

• ChemBase ID: 38005
• Molecular Formular: C15H9ClF3N3O3
• Molecular Mass: 371.6984696
• Monoisotopic Mass: 371.0284535
• SMILES: c12n(c(cc(n2)c2c(OC)cccc2)C(F)(F)F)nc(c1Cl)C(=O)O
• Canonical SMILES: COc1ccccc1c1cc(n2c(n1)c(Cl)c(n2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C15H9ClF3N3O3/c1-25-9-5-3-2-4-7(9)8-6-10(15(17,18)19)22-13(20-8)11(16)12(21-22)14(23)24/h2-6H,1H3,(H,23,24)
• InChIKey: XBVRTVAENUDWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03768177
• PubChem SID: 161001312
• PubChem CID: 1153126

CALCULATED PROPERTIES

• Acid pKa: 2.996936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5082936
• LogD (pH = 7.4): 0.49874452
• Log P: 3.9737046
• Molar Refractivity: 92.5412 cm^3
• Polarizability: 31.412401 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false