4-iodo-5-methyl-1-phenyl-1H-pyrazole

• ChemBase ID: 80650
• Molecular Formular: C10H9IN2
• Molecular Mass: 284.09633
• Monoisotopic Mass: 283.9810463
• SMILES: n1(c2ccccc2)ncc(c1C)I
• Canonical SMILES: Ic1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C10H9IN2/c1-8-10(11)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: JAKUAKSZBOSBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-5-methyl-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-iodo-5-methyl-1-phenylpyrazole
• Synonyms: 4-Iodo-5-methyl-1-phenyl-1H-pyrazole

Database IDs

• CAS Number: 342405-19-0
• MDL Number: MFCD02681924
• PubChem SID: 162067770
• PubChem CID: 2776444

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1875331
• LogD (pH = 7.4): 3.1875696
• Log P: 3.18757
• Molar Refractivity: 62.9319 cm^3
• Polarizability: 24.216484 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-68°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%