2-(5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 242593
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: N1=C(CC(=O)N1)CC(=O)O
• Canonical SMILES: OC(=O)CC1=NNC(=O)C1
• InChI: InChI=1S/C5H6N2O3/c8-4-1-3(6-7-4)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)
• InChIKey: HGCLFOPYDIALKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: (5-oxo-1,4-dihydropyrazol-3-yl)acetic acid
• Synonyms: 2-(5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD11133572
• PubChem SID: 164298503
• PubChem CID: 43133808

CALCULATED PROPERTIES

• Acid pKa: 3.7966087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1683517
• LogD (pH = 7.4): -3.7267437
• Log P: -0.46270543
• Molar Refractivity: 31.1623 cm^3
• Polarizability: 11.872022 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -0.775

Product Information

• Purity: 95%