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

• ChemBase ID: 58211
• Molecular Formular: C7H9IN2O2
• Molecular Mass: 280.06303
• Monoisotopic Mass: 279.97087554
• SMILES: n1(cc(c(n1)C(=O)O)I)C(C)C
• Canonical SMILES: OC(=O)c1nn(cc1I)C(C)C
• InChI: InChI=1S/C7H9IN2O2/c1-4(2)10-3-5(8)6(9-10)7(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: HOZXFHIQOAPBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146443
• PubChem SID: 162062974
• PubChem CID: 46318316

CALCULATED PROPERTIES

• Acid pKa: 3.0737085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24836645
• LogD (pH = 7.4): -1.3183352
• Log P: 2.1468666
• Molar Refractivity: 64.3755 cm^3
• Polarizability: 20.383907 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false