3-(3-chlorophenyl)-4-iodo-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 124851
• Molecular Formular: C10H6ClIN2O2
• Molecular Mass: 348.52431
• Monoisotopic Mass: 347.91625312
• SMILES: c1(c(c(n[nH]1)c1cc(Cl)ccc1)I)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1n[nH]c(c1I)C(=O)O
• InChI: InChI=1S/C10H6ClIN2O2/c11-6-3-1-2-5(4-6)8-7(12)9(10(15)16)14-13-8/h1-4H,(H,13,14)(H,15,16)
• InChIKey: FFYAHBDVXHZADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-4-iodo-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(3-chlorophenyl)-4-iodo-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(3-chlorophenyl)-4-iodo-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 162219204
• PubChem CID: 52897338

CALCULATED PROPERTIES

• Acid pKa: 3.3921428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3243097
• LogD (pH = 7.4): 0.016982356
• Log P: 3.4210787
• Molar Refractivity: 69.8106 cm^3
• Polarizability: 27.56323 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true