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

• ChemBase ID: 55898
• Molecular Formular: C19H22F3N3O2
• Molecular Mass: 381.3920896
• Monoisotopic Mass: 381.16641162
• SMILES: c12n(C(C(F)(F)F)CC(N2)c2ccc(cc2)C(C)C)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H22F3N3O2/c1-4-27-18(26)14-10-23-25-16(19(20,21)22)9-15(24-17(14)25)13-7-5-12(6-8-13)11(2)3/h5-8,10-11,15-16,24H,4,9H2,1-3H3
• InChIKey: YTHKWYQPULVTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967335
• PubChem SID: 162060661
• PubChem CID: 5740508

CALCULATED PROPERTIES

• Acid pKa: 19.586573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.905851
• LogD (pH = 7.4): 4.9060054
• Log P: 4.9060073
• Molar Refractivity: 107.6727 cm^3
• Polarizability: 35.419495 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false