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

• ChemBase ID: 121277
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: N1(c2n[nH]c3c2cccc3)C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C12H11N3O3/c16-10-5-7(12(17)18)6-15(10)11-8-3-1-2-4-9(8)13-14-11/h1-4,7H,5-6H2,(H,13,14)(H,17,18)
• InChIKey: OBVACFNORHOAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215630
• PubChem CID: 71308085

CALCULATED PROPERTIES

• Acid pKa: 3.9955022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9156954
• LogD (pH = 7.4): -2.563501
• Log P: 0.59819657
• Molar Refractivity: 63.3467 cm^3
• Polarizability: 24.851587 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true