1-(4-fluoro-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 121312
• Molecular Formular: C12H10FN3O3
• Molecular Mass: 263.2245032
• Monoisotopic Mass: 263.07061942
• SMILES: c1(N2C(=O)CC(C2)C(=O)O)n[nH]c2c1c(F)ccc2
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1n[nH]c2c1c(F)ccc2
• InChI: InChI=1S/C12H10FN3O3/c13-7-2-1-3-8-10(7)11(15-14-8)16-5-6(12(18)19)4-9(16)17/h1-3,6H,4-5H2,(H,14,15)(H,18,19)
• InChIKey: ZPIDVNTZFXKGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluoro-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-fluoro-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 162215665
• PubChem CID: 71308100

CALCULATED PROPERTIES

• Acid pKa: 3.8338056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9287643
• LogD (pH = 7.4): -2.505687
• Log P: 0.74089855
• Molar Refractivity: 63.5631 cm^3
• Polarizability: 24.597603 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true