1-methyl-5-(tributylstannyl)-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 65046
• Molecular Formular: C17H31F3N2Sn
• Molecular Mass: 439.1376496
• Monoisotopic Mass: 440.14612766
• SMILES: n1(c(cc(n1)C(F)(F)F)[Sn](CCCC)(CCCC)CCCC)C
• Canonical SMILES: CCCC[Sn](c1cc(nn1C)C(F)(F)F)(CCCC)CCCC
• InChI: InChI=1S/C5H4F3N2.3C4H9.Sn/c1-10-3-2-4(9-10)5(6,7)8;3*1-3-4-2;/h2H,1H3;3*1,3-4H2,2H3
• InChIKey: KZKSCFOBDCKLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(tributylstannyl)-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-methyl-5-(tributylstannyl)-3-(trifluoromethyl)pyrazole
• Synonyms: 1-Methyl-5-(tributylstannyl)-3-(trifluoromethyl)-1H-pyrazole; [1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]tributylstannane

Database IDs

• CAS Number: 191606-78-7
• MDL Number: MFCD06797466
• PubChem SID: 162030785
• PubChem CID: 12056710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.629398
• LogD (pH = 7.4): 4.6294
• Log P: 4.6294
• Molar Refractivity: 97.6484 cm^3
• Polarizability: 37.602978 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 96%; 97%