4-iodo-5-methyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 59034
• Molecular Formular: C5H4F3IN2
• Molecular Mass: 275.9983396
• Monoisotopic Mass: 275.9371308
• SMILES: [nH]1c(c(c(n1)C(F)(F)F)I)C
• Canonical SMILES: Ic1c(C)[nH]nc1C(F)(F)F
• InChI: InChI=1S/C5H4F3IN2/c1-2-3(9)4(11-10-2)5(6,7)8/h1H3,(H,10,11)
• InChIKey: IRTAKXXVODBLQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-5-methyl-3-(trifluoromethyl)-1H-pyrazole; 4-iodo-3-methyl-5-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-iodo-3-methyl-5-(trifluoromethyl)-2H-pyrazole; 4-iodo-3-methyl-5-(trifluoromethyl)-1H-pyrazole
• Synonyms: 4-Iodo-5-methyl-3-(trifluoromethyl)-1H-pyrazole; 4-iodo-3-methyl-5-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 855343-07-6
• MDL Number: MFCD18064539
• PubChem SID: 162063797
• PubChem CID: 51000275

CALCULATED PROPERTIES

• Acid pKa: 12.859821
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.13541
• LogD (pH = 7.4): 2.1313975
• Log P: 2.1355941
• Molar Refractivity: 43.5506 cm^3
• Polarizability: 15.998341 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false