4-iodo-3-phenyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 124676
• Molecular Formular: C10H7IN2O2
• Molecular Mass: 314.07925
• Monoisotopic Mass: 313.95522547
• SMILES: c1(c(c(n[nH]1)c1ccccc1)I)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1I)c1ccccc1
• InChI: InChI=1S/C10H7IN2O2/c11-7-8(6-4-2-1-3-5-6)12-13-9(7)10(14)15/h1-5H,(H,12,13)(H,14,15)
• InChIKey: NNYUIHAOMUJBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219029
• PubChem CID: 50877099

CALCULATED PROPERTIES

• Acid pKa: 3.3923593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.72030795
• LogD (pH = 7.4): -0.5871429
• Log P: 2.817034
• Molar Refractivity: 65.0058 cm^3
• Polarizability: 25.589716 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true