(2E)-3-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid

• ChemBase ID: 241651
• Molecular Formular: C19H16N2O2
• Molecular Mass: 304.34254
• Monoisotopic Mass: 304.12117776
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1ccccc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C19H16N2O2/c22-18(23)12-11-17-14-21(13-15-7-3-1-4-8-15)20-19(17)16-9-5-2-6-10-16/h1-12,14H,13H2,(H,22,23)/b12-11+
• InChIKey: LTHZEHAKKYOLNA-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)acrylic acid

Database IDs

• MDL Number: MFCD06364959
• PubChem SID: 164297561
• PubChem CID: 2565969

CALCULATED PROPERTIES

• Acid pKa: 4.325171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.11909
• LogD (pH = 7.4): 1.3759451
• Log P: 4.321495
• Molar Refractivity: 101.3401 cm^3
• Polarizability: 35.339275 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.22

Product Information

• Purity: 95%