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

• ChemBase ID: 292782
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: CCOC(=O)c1n[nH]cc1c1cccnc1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1c1cccnc1
• InChI: InChI=1S/C11H11N3O2/c1-2-16-11(15)10-9(7-13-14-10)8-4-3-5-12-6-8/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: XQOOAUMLPNGXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 854699-71-1
• PubChem SID: 180678313
• PubChem CID: 66853750

CALCULATED PROPERTIES

• Acid pKa: 10.381735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.220717
• LogD (pH = 7.4): 1.2522416
• Log P: 1.253118
• Molar Refractivity: 59.1266 cm^3
• Polarizability: 23.466455 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%