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

• ChemBase ID: 33712
• Molecular Formular: C14H13ClN2O3
• Molecular Mass: 292.71762
• Monoisotopic Mass: 292.06146997
• SMILES: n1(ncc(c1)Cl)Cc1c(ccc(/C=C/C(=O)O)c1)OC
• Canonical SMILES: COc1ccc(cc1Cn1ncc(c1)Cl)/C=C/C(=O)O
• InChI: InChI=1S/C14H13ClN2O3/c1-20-13-4-2-10(3-5-14(18)19)6-11(13)8-17-9-12(15)7-16-17/h2-7,9H,8H2,1H3,(H,18,19)/b5-3+
• InChIKey: TYGJSOQDMMLQOR-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl}prop-2-enoic acid
• Synonyms: (2E)-3-{3-[(4-Chloro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}acrylic acid

Database IDs

• MDL Number: MFCD06801414
• PubChem SID: 160997019
• PubChem CID: 5868819

CALCULATED PROPERTIES

• Acid pKa: 3.658263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89395636
• LogD (pH = 7.4): -0.58768094
• Log P: 2.734793
• Molar Refractivity: 87.8439 cm^3
• Polarizability: 28.820246 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