(2E)-3-{3-[(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}prop-2-enoic acid

• ChemBase ID: 33718
• Molecular Formular: C16H17IN2O3
• Molecular Mass: 412.22225
• Monoisotopic Mass: 412.02839041
• SMILES: n1(nc(c(c1C)I)C)Cc1c(ccc(/C=C/C(=O)O)c1)OC
• Canonical SMILES: COc1ccc(cc1Cn1nc(c(c1C)I)C)/C=C/C(=O)O
• InChI: InChI=1S/C16H17IN2O3/c1-10-16(17)11(2)19(18-10)9-13-8-12(5-7-15(20)21)4-6-14(13)22-3/h4-8H,9H2,1-3H3,(H,20,21)/b7-5+
• InChIKey: NQWQFTPGGNJHBI-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{3-[(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl}prop-2-enoic acid
• Synonyms: (2E)-3-{3-[(4-Iodo-3,5-dimethyl-1H-pyrazol-1-yl)-methyl]-4-methoxyphenyl}acrylic acid

Database IDs

• MDL Number: MFCD12026911
• PubChem SID: 160997025
• PubChem CID: 25219335

CALCULATED PROPERTIES

• Log P: 3.0777335
• Molar Refractivity: 106.1428 cm^3
• Polarizability: 35.580997 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7113988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.507545
• LogD (pH = 7.4): 0.05256933

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false