4-hydroxy-1-(2-iodophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 284022
• Molecular Formular: C10H7IN2O3
• Molecular Mass: 330.07865
• Monoisotopic Mass: 329.95014009
• SMILES: n1(nc(c(c1)O)C(=O)O)c1c(I)cccc1
• Canonical SMILES: Ic1ccccc1n1cc(c(n1)C(=O)O)O
• InChI: InChI=1S/C10H7IN2O3/c11-6-3-1-2-4-7(6)13-5-8(14)9(12-13)10(15)16/h1-5,14H,(H,15,16)
• InChIKey: SCDVWFCKGFBVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(2-iodophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(2-iodophenyl)pyrazole-3-carboxylic acid
• Synonyms: 4-hydroxy-1-(2-iodophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11133603
• PubChem SID: 180669553
• PubChem CID: 43133847

CALCULATED PROPERTIES

• Acid pKa: 2.8423407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7739293
• LogD (pH = 7.4): -0.113509804
• Log P: 3.3778768
• Molar Refractivity: 66.6473 cm^3
• Polarizability: 25.66893 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 3.592

Product Information

• Purity: 95%