1-(4-iodophenyl)-1H-pyrazole

• ChemBase ID: 80683
• Molecular Formular: C9H7IN2
• Molecular Mass: 270.06975
• Monoisotopic Mass: 269.96539623
• SMILES: n1(c2ccc(cc2)I)nccc1
• Canonical SMILES: Ic1ccc(cc1)n1cccn1
• InChI: InChI=1S/C9H7IN2/c10-8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H
• InChIKey: ADIQBEMLKKKISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-iodophenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(4-iodophenyl)pyrazole
• Synonyms: 1-(4-Iodophenyl)-1H-pyrazole

Database IDs

• CAS Number: 368869-86-7
• MDL Number: MFCD02681941
• PubChem SID: 162067803
• PubChem CID: 2776481

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9879518
• LogD (pH = 7.4): 2.988008
• Log P: 2.9880087
• Molar Refractivity: 57.7822 cm^3
• Polarizability: 22.456493 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%