ethyl 5-(thiophen-2-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 38062
• Molecular Formular: C14H14F3N3O2S
• Molecular Mass: 345.3400696
• Monoisotopic Mass: 345.07588236
• SMILES: c12n(C(C(F)(F)F)CC(N2)c2sccc2)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c1cccs1
• InChI: InChI=1S/C14H14F3N3O2S/c1-2-22-13(21)8-7-18-20-11(14(15,16)17)6-9(19-12(8)20)10-4-3-5-23-10/h3-5,7,9,11,19H,2,6H2,1H3
• InChIKey: UVQSZHQDXPVLBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(thiophen-2-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(thiophen-2-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: Ethyl 5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• MDL Number: MFCD04967332
• PubChem SID: 161001369
• PubChem CID: 6093945

CALCULATED PROPERTIES

• Acid pKa: 18.91799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.573724
• LogD (pH = 7.4): 3.5738776
• Log P: 3.5738795
• Molar Refractivity: 90.3718 cm^3
• Polarizability: 28.875252 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false