1-(difluoromethyl)-4-iodo-3-methyl-1H-pyrazole

• ChemBase ID: 58192
• Molecular Formular: C5H5F2IN2
• Molecular Mass: 258.0078764
• Monoisotopic Mass: 257.94655261
• SMILES: n1(cc(c(n1)C)I)C(F)F
• Canonical SMILES: Ic1cn(nc1C)C(F)F
• InChI: InChI=1S/C5H5F2IN2/c1-3-4(8)2-10(9-3)5(6)7/h2,5H,1H3
• InChIKey: QHPZQRNOUVTKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-4-iodo-3-methyl-1H-pyrazole
• IUPAC Traditional name: 1-(difluoromethyl)-4-iodo-3-methylpyrazole
• Synonyms: 1-(Difluoromethyl)-4-iodo-3-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD15146436
• PubChem SID: 162062955
• PubChem CID: 46318307

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.38812
• LogD (pH = 7.4): 2.388178
• Log P: 2.3881788
• Molar Refractivity: 52.9243 cm^3
• Polarizability: 15.973725 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false