ethyl 3-(pyridin-4-yl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 796039
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: [nH]1nc(cc1C(=O)OCC)c1ccncc1
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C11H11N3O2/c1-2-16-11(15)10-7-9(13-14-10)8-3-5-12-6-4-8/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: DKADLBFTYWLLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(pyridin-4-yl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-(pyridin-4-yl)-2H-pyrazole-3-carboxylate
• Synonyms: ethyl 3-(pyridin-4-yl)-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 19959-81-0

CALCULATED PROPERTIES

• Acid pKa: 8.502065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3640116
• LogD (pH = 7.4): 1.3408023
• Log P: 1.3731191
• Molar Refractivity: 59.0041 cm^3
• Polarizability: 23.458755 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%