(2E)-3-{4-methoxy-3-[(trimethyl-1H-pyrazol-1-yl)methyl]phenyl}prop-2-enoic acid

• ChemBase ID: 33725
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: n1(nc(c(c1C)C)C)Cc1c(ccc(/C=C/C(=O)O)c1)OC
• Canonical SMILES: COc1ccc(cc1Cn1nc(c(c1C)C)C)/C=C/C(=O)O
• InChI: InChI=1S/C17H20N2O3/c1-11-12(2)18-19(13(11)3)10-15-9-14(6-8-17(20)21)5-7-16(15)22-4/h5-9H,10H2,1-4H3,(H,20,21)/b8-6+
• InChIKey: ZAFJKIIYGWCFEP-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-methoxy-3-[(trimethyl-1H-pyrazol-1-yl)methyl]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-methoxy-3-[(trimethylpyrazol-1-yl)methyl]phenyl}prop-2-enoic acid
• Synonyms: (2E)-3-{4-Methoxy-3-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]phenyl}acrylic acid

Database IDs

• MDL Number: MFCD12026915
• PubChem SID: 160997032
• PubChem CID: 25219339

CALCULATED PROPERTIES

• Acid pKa: 3.8575976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2057096
• LogD (pH = 7.4): -0.31680894
• Log P: 2.4547608
• Molar Refractivity: 97.8215 cm^3
• Polarizability: 32.16376 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false