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

• ChemBase ID: 249263
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: n1(c(=O)cc([nH]1)CC(=O)O)c1ncccc1
• Canonical SMILES: OC(=O)Cc1[nH]n(c(=O)c1)c1ccccn1
• InChI: InChI=1S/C10H9N3O3/c14-9-5-7(6-10(15)16)12-13(9)8-3-1-2-4-11-8/h1-5,12H,6H2,(H,15,16)
• InChIKey: YYYXDFWTQGTNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37959-19-6
• MDL Number: MFCD06655653
• PubChem SID: 164305173
• PubChem CID: 4962223

CALCULATED PROPERTIES

• Acid pKa: 3.1030467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8206482
• LogD (pH = 7.4): -3.8158352
• Log P: -1.3019692
• Molar Refractivity: 66.327 cm^3
• Polarizability: 20.607294 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): -0.386

Product Information

• Purity: 95%