5-oxo-1-(1H-pyrazol-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 283707
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1n[nH]cc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1cc[nH]n1
• InChI: InChI=1S/C8H9N3O3/c12-7-3-5(8(13)14)4-11(7)6-1-2-9-10-6/h1-2,5H,3-4H2,(H,9,10)(H,13,14)
• InChIKey: REETVGITVYSDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(1H-pyrazol-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(1H-pyrazol-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-(1H-pyrazol-3-yl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09834165
• PubChem SID: 180669238
• PubChem CID: 25248091

CALCULATED PROPERTIES

• Acid pKa: 3.5949438
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3237376
• LogD (pH = 7.4): -3.7664773
• Log P: -0.4206813
• Molar Refractivity: 47.019 cm^3
• Polarizability: 17.4893 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.18

Product Information

• Purity: 95%