5-(tributylstannyl)-4-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 64362
• Molecular Formular: C16H29F3N2Sn
• Molecular Mass: 425.1110696
• Monoisotopic Mass: 426.1304776
• SMILES: c1(c([nH]nc1)[Sn](CCCC)(CCCC)CCCC)C(F)(F)F
• Canonical SMILES: CCCC[Sn](c1[nH]ncc1C(F)(F)F)(CCCC)CCCC
• InChI: InChI=1S/C4H2F3N2.3C4H9.Sn/c5-4(6,7)3-1-8-9-2-3;3*1-3-4-2;/h1H,(H,8,9);3*1,3-4H2,2H3
• InChIKey: ZIDKUDVVIPYIIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tributylstannyl)-4-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(tributylstannyl)-4-(trifluoromethyl)-2H-pyrazole
• Synonyms: 4-(Trifluoromethyl)-5-(tributylstannyl)pyrazole

Database IDs

• CAS Number: 790661-62-0
• MDL Number: MFCD10699133
• PubChem SID: 162030101
• PubChem CID: 11316234

CALCULATED PROPERTIES

• Acid pKa: 13.865624
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2837653
• LogD (pH = 7.4): 4.2837996
• Log P: 4.2838
• Molar Refractivity: 82.8044 cm^3
• Polarizability: 35.866623 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%