propan-2-yl 7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 38019
• Molecular Formular: C18H17F2N3O2
• Molecular Mass: 345.3432864
• Monoisotopic Mass: 345.12888324
• SMILES: c12n(c(cc(n2)c2ccc(cc2)C)C(F)F)ncc1C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1cnn2c1nc(cc2C(F)F)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H17F2N3O2/c1-10(2)25-18(24)13-9-21-23-15(16(19)20)8-14(22-17(13)23)12-6-4-11(3)5-7-12/h4-10,16H,1-3H3
• InChIKey: ZASBWCMOZYLOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: isopropyl 7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: Isopropyl 7-(difluoromethyl)-5-(4-methylphenyl)-pyrazolo[1,5-a]pyrimidine-3-carboxylate

Database IDs

• MDL Number: MFCD02373588
• PubChem SID: 161001326
• PubChem CID: 975092

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.285417
• LogD (pH = 7.4): 4.2854185
• Log P: 4.285419
• Molar Refractivity: 99.7332 cm^3
• Polarizability: 34.467197 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false