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

• ChemBase ID: 124672
• Molecular Formular: C5H5IN2O2
• Molecular Mass: 252.00987
• Monoisotopic Mass: 251.93957541
• SMILES: c1(c(c(n[nH]1)C)I)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1I)C
• InChI: InChI=1S/C5H5IN2O2/c1-2-3(6)4(5(9)10)8-7-2/h1H3,(H,7,8)(H,9,10)
• InChIKey: KHVWPKJXICZKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219025
• PubChem CID: 50877104

CALCULATED PROPERTIES

• Acid pKa: 3.4127994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1734596
• LogD (pH = 7.4): -2.4874332
• Log P: 0.9153285
• Molar Refractivity: 44.8331 cm^3
• Polarizability: 16.837715 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true