methyl 3-oxo-3-[5-(pyridin-4-yl)-1H-pyrazol-3-yl]propanoate

• ChemBase ID: 62874
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: c1(n[nH]c(c1)c1ccncc1)C(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1cc([nH]n1)c1ccncc1
• InChI: InChI=1S/C12H11N3O3/c1-18-12(17)7-11(16)10-6-9(14-15-10)8-2-4-13-5-3-8/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: VRBZBTAEZNQVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3-[5-(pyridin-4-yl)-1H-pyrazol-3-yl]propanoate
• IUPAC Traditional name: methyl 3-oxo-3-[5-(pyridin-4-yl)-1H-pyrazol-3-yl]propanoate
• Synonyms: 3-Oxo-3-(5-pyridin-4-yl-1H-pyrazol-3-yl)-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143178
• PubChem SID: 162028613
• PubChem CID: 46949967

CALCULATED PROPERTIES

• Acid pKa: 9.74845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5369812
• LogD (pH = 7.4): 0.6056979
• Log P: 0.6086042
• Molar Refractivity: 63.7462 cm^3
• Polarizability: 25.382538 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false