1-benzoyl-4-iodo-1H-pyrazole

• ChemBase ID: 291206
• Molecular Formular: C10H7IN2O
• Molecular Mass: 298.07985
• Monoisotopic Mass: 297.96031085
• SMILES: O=C(n1ncc(I)c1)c1ccccc1
• Canonical SMILES: Ic1cnn(c1)C(=O)c1ccccc1
• InChI: InChI=1S/C10H7IN2O/c11-9-6-12-13(7-9)10(14)8-4-2-1-3-5-8/h1-7H
• InChIKey: SIZRABPPWFBRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-4-iodo-1H-pyrazole
• IUPAC Traditional name: 1-benzoyl-4-iodopyrazole
• Synonyms: (4-Iodo-1H-pyrazol-1-yl)(phenyl)methanone

Database IDs

• CAS Number: 116228-38-7
• MDL Number: MFCD09744026
• PubChem SID: 180676737
• PubChem CID: 14041588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3803577
• LogD (pH = 7.4): 2.3803577
• Log P: 2.3803577
• Molar Refractivity: 63.0487 cm^3
• Polarizability: 23.795776 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%