4-iodo-3,5-bis(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 98599
• Molecular Formular: C5HF6IN2
• Molecular Mass: 329.9697292
• Monoisotopic Mass: 329.90886536
• SMILES: [nH]1c(c(c(n1)C(F)(F)F)I)C(F)(F)F
• Canonical SMILES: Ic1c([nH]nc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C5HF6IN2/c6-4(7,8)2-1(12)3(14-13-2)5(9,10)11/h(H,13,14)
• InChIKey: OTYORVJCWWESOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3,5-bis(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-iodo-3,5-bis(trifluoromethyl)-1H-pyrazole
• Synonyms: 3,5-Bis(trifluoromethyl)-4-iodo-1H-pyrazole

Database IDs

• PubChem SID: 162105145
• PubChem CID: 45933690

CALCULATED PROPERTIES

• Acid pKa: 7.748864
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2655406
• LogD (pH = 7.4): 3.1119275
• Log P: 3.2679226
• Molar Refractivity: 44.5608 cm^3
• Polarizability: 16.28237 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant