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

• ChemBase ID: 118771
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1c([nH][nH]c1=O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1[nH][nH]c(=O)c1
• InChI: InChI=1S/C5H6N2O3/c8-4-1-3(6-7-4)2-5(9)10/h1H,2H2,(H,9,10)(H2,6,7,8)
• InChIKey: DHLQFUWTFNGJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08848178
• PubChem SID: 162102985
• PubChem CID: 16765315

CALCULATED PROPERTIES

• Acid pKa: 3.9775233
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7776933
• LogD (pH = 7.4): -4.4144125
• Log P: -1.2465687
• Molar Refractivity: 43.4961 cm^3
• Polarizability: 12.019878 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.303

Product Information

• Purity: 95+%