5-amino-1-(4-iodophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 74693
• Molecular Formular: C10H8IN3O2
• Molecular Mass: 329.09389
• Monoisotopic Mass: 328.96612451
• SMILES: n1cc(c(n1c1ccc(cc1)I)N)C(=O)O
• Canonical SMILES: Ic1ccc(cc1)n1ncc(c1N)C(=O)O
• InChI: InChI=1S/C10H8IN3O2/c11-6-1-3-7(4-2-6)14-9(12)8(5-13-14)10(15)16/h1-5H,12H2,(H,15,16)
• InChIKey: LQKIUOGHFVHQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(4-iodophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-1-(4-iodophenyl)pyrazole-4-carboxylic acid
• Synonyms: 5-Amino-1-(4-iodophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06637285
• PubChem SID: 162039612
• PubChem CID: 26369778

CALCULATED PROPERTIES

• Acid pKa: 4.1068354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.131342
• LogD (pH = 7.4): -0.5496763
• Log P: 2.5559568
• Molar Refractivity: 68.9921 cm^3
• Polarizability: 26.123892 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Light Sensitive