2-(5-amino-4-iodo-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 256174
• Molecular Formular: C6H10IN3O
• Molecular Mass: 267.06757
• Monoisotopic Mass: 266.98685996
• SMILES: c1(c(c(nn1CCO)C)I)N
• Canonical SMILES: OCCn1nc(c(c1N)I)C
• InChI: InChI=1S/C6H10IN3O/c1-4-5(7)6(8)10(9-4)2-3-11/h11H,2-3,8H2,1H3
• InChIKey: UAMPDJBNAWCOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-4-iodo-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-amino-4-iodo-3-methylpyrazol-1-yl)ethanol
• Synonyms: 2-(5-amino-4-iodo-3-methyl-1H-pyrazol-1-yl)ethanol

Database IDs

• MDL Number: MFCD10686789
• PubChem SID: 164312084
• PubChem CID: 25313303

CALCULATED PROPERTIES

• Acid pKa: 15.393985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.024776509
• LogD (pH = 7.4): 0.03159592
• Log P: 0.031683564
• Molar Refractivity: 63.1614 cm^3
• Polarizability: 19.667822 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.029

Product Information

• Purity: 95%