ethyl 3-(pyridin-2-yl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 41778
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C11H11N3O2/c1-2-16-11(15)10-7-9(13-14-10)8-5-3-4-6-12-8/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: UDPAIBGYGUIPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(pyridin-2-yl)-1H-pyrazole-5-carboxylate; ethyl 5-(pyridin-2-yl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(pyridin-2-yl)-2H-pyrazole-3-carboxylate; ethyl 5-(pyridin-2-yl)-1H-pyrazole-3-carboxylate
• Synonyms: Ethyl 3-(2-pyridinyl)-1H-pyrazole-5-carboxylate; 5-(Ethoxycarbonyl)-3-(pyridin-2-yl)-1H-pyrazole; 2-[5-(Ethoxycarbonyl)-1H-pyrazol-3-yl]pyridine; Ethyl 3-(pyridin-2-yl)-1H-pyrazole-5-carboxylate; ethyl 5-(pyridin-2-yl)-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 174139-65-2
• MDL Number: MFCD12827769
• PubChem SID: 162046541
• PubChem CID: 612416

CALCULATED PROPERTIES

• Acid pKa: 8.499645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5524633
• LogD (pH = 7.4): 1.5265133
• Log P: 1.5589694
• Molar Refractivity: 58.6321 cm^3
• Polarizability: 23.461372 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%