5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 286271
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1c[nH]nc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1c[nH]nc1
• InChI: InChI=1S/C8H9N3O3/c12-7-1-5(8(13)14)4-11(7)6-2-9-10-3-6/h2-3,5H,1,4H2,(H,9,10)(H,13,14)
• InChIKey: OXTYWNUUIMVAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12133606
• PubChem SID: 180671802
• PubChem CID: 43539700

CALCULATED PROPERTIES

• Acid pKa: 3.5871456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.928018
• LogD (pH = 7.4): -4.364411
• Log P: -1.0151389
• Molar Refractivity: 46.7055 cm^3
• Polarizability: 17.488573 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -0.18

Product Information

• Purity: 95%