3-[(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzoic acid

• ChemBase ID: 28546
• Molecular Formular: C14H15IN2O3
• Molecular Mass: 386.18497
• Monoisotopic Mass: 386.01274035
• SMILES: n1(nc(c(c1C)I)C)Cc1cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1Cn1nc(c(c1C)I)C)C(=O)O
• InChI: InChI=1S/C14H15IN2O3/c1-8-13(15)9(2)17(16-8)7-11-6-10(14(18)19)4-5-12(11)20-3/h4-6H,7H2,1-3H3,(H,18,19)
• InChIKey: NROWMMDEJJFBFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzoic acid
• IUPAC Traditional name: 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid
• Synonyms: 3-[(4-Iodo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD09965137
• PubChem SID: 160991853
• PubChem CID: 25219050

CALCULATED PROPERTIES

• Acid pKa: 4.3403606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6870021
• LogD (pH = 7.4): -0.056437407
• Log P: 2.694544
• Molar Refractivity: 96.3971 cm^3
• Polarizability: 32.119213 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false