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

• ChemBase ID: 33717
• Molecular Formular: C16H17BrN2O3
• Molecular Mass: 365.22178
• Monoisotopic Mass: 364.04225441
• SMILES: n1(nc(c(c1C)Br)C)Cc1c(ccc(/C=C/C(=O)O)c1)OC
• Canonical SMILES: COc1ccc(cc1Cn1nc(c(c1C)Br)C)/C=C/C(=O)O
• InChI: InChI=1S/C16H17BrN2O3/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: ZZPWYKJRLOXLSF-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06801408
• PubChem SID: 160997024
• PubChem CID: 5866962

CALCULATED PROPERTIES

• Acid pKa: 3.6998975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3417224
• LogD (pH = 7.4): -0.10973116
• Log P: 2.9293153
• Molar Refractivity: 100.4031 cm^3
• Polarizability: 33.239883 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