4-iodo-1-[(4-methoxyphenyl)methyl]-1H-pyrazole

• ChemBase ID: 243729
• Molecular Formular: C11H11IN2O
• Molecular Mass: 314.12231
• Monoisotopic Mass: 313.99161098
• SMILES: n1(ncc(c1)I)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)I
• InChI: InChI=1S/C11H11IN2O/c1-15-11-4-2-9(3-5-11)7-14-8-10(12)6-13-14/h2-6,8H,7H2,1H3
• InChIKey: ZXNZREKRXQRZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-[(4-methoxyphenyl)methyl]-1H-pyrazole
• IUPAC Traditional name: 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole
• Synonyms: 4-iodo-1-[(4-methoxyphenyl)methyl]-1H-pyrazole; 4-iodo-1-(4-methoxybenzyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD20568993
• PubChem SID: 164299639
• PubChem CID: 57421936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8968287
• LogD (pH = 7.4): 2.896852
• Log P: 2.8968523
• Molar Refractivity: 79.3997 cm^3
• Polarizability: 26.150688 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.35

Product Information

• Purity: 95%