methyl 5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate

• ChemBase ID: 38022
• Molecular Formular: C14H10FN3O2
• Molecular Mass: 271.2465032
• Monoisotopic Mass: 271.0757048
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C14H10FN3O2/c1-20-14(19)12-8-11(9-2-4-10(15)5-3-9)17-13-6-7-16-18(12)13/h2-8H,1H3
• InChIKey: FAIWKEDNOVZGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
• IUPAC Traditional name: methyl 5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
• Synonyms: Methyl 5-(4-fluorophenyl)pyrazolo-[1,5-a]pyrimidine-7-carboxylate

Database IDs

• MDL Number: MFCD09471041
• PubChem SID: 161001329
• PubChem CID: 19916290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7522132
• LogD (pH = 7.4): 2.7522283
• Log P: 2.7522283
• Molar Refractivity: 80.657 cm^3
• Polarizability: 27.436407 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false