ethyl 5-(tributylstannyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 63775
• Molecular Formular: C18H34N2O2Sn
• Molecular Mass: 429.17576
• Monoisotopic Mass: 430.16422234
• SMILES: [nH]1c(cc(n1)C(=O)OCC)[Sn](CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1[nH]nc(c1)C(=O)OCC)(CCCC)CCCC
• InChI: InChI=1S/C6H7N2O2.3C4H9.Sn/c1-2-10-6(9)5-3-4-7-8-5;3*1-3-4-2;/h3H,2H2,1H3,(H,7,8);3*1,3-4H2,2H3
• InChIKey: IVTNFPBKDVQZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(tributylstannyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(tributylstannyl)-1H-pyrazole-3-carboxylate
• Synonyms: 5-Tributylstannyl-1H-pyrazole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 141998-85-8
• MDL Number: MFCD12026320
• PubChem SID: 162029514
• PubChem CID: 14972068

CALCULATED PROPERTIES

• Acid pKa: 11.014091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6901982
• LogD (pH = 7.4): 3.6900969
• Log P: 3.6902
• Molar Refractivity: 93.2326 cm^3
• Polarizability: 40.921513 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%