ethyl 5-(1,3-dimethyl-1H-pyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 38020
• Molecular Formular: C15H14F3N5O2
• Molecular Mass: 353.2991696
• Monoisotopic Mass: 353.10995937
• SMILES: c12n(c(cc(n1)c1c(nn(c1)C)C)C(F)(F)F)ncc2C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1nc(cc2C(F)(F)F)c1cn(nc1C)C
• InChI: InChI=1S/C15H14F3N5O2/c1-4-25-14(24)9-6-19-23-12(15(16,17)18)5-11(20-13(9)23)10-7-22(3)21-8(10)2/h5-7H,4H2,1-3H3
• InChIKey: ZPYKJKNYUIHCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(1,3-dimethyl-1H-pyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: Ethyl 5-(1,3-dimethyl-1H-pyrazol-4-yl)-7-(trifluor omethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• MDL Number: MFCD04043659
• PubChem SID: 161001327
• PubChem CID: 1259796

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4030688
• LogD (pH = 7.4): 2.4034088
• Log P: 2.403413
• Molar Refractivity: 104.6578 cm^3
• Polarizability: 31.1463 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false