4-iodo-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 124675
• Molecular Formular: C7H9IN2O2
• Molecular Mass: 280.06303
• Monoisotopic Mass: 279.97087554
• SMILES: c1(c(c(n[nH]1)C(C)C)I)C(=O)O
• Canonical SMILES: CC(c1n[nH]c(c1I)C(=O)O)C
• InChI: InChI=1S/C7H9IN2O2/c1-3(2)5-4(8)6(7(11)12)10-9-5/h3H,1-2H3,(H,9,10)(H,11,12)
• InChIKey: ACCZONKNQGTLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219028
• PubChem CID: 50877100

CALCULATED PROPERTIES

• Acid pKa: 3.4063792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0690127
• LogD (pH = 7.4): -1.2440512
• Log P: 2.1588507
• Molar Refractivity: 54.0345 cm^3
• Polarizability: 20.382504 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true