(2E)-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid

• ChemBase ID: 232302
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: n1(nc(c(c1C)/C=C/C(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C14H14N2O2/c1-10-13(8-9-14(17)18)11(2)16(15-10)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,17,18)/b9-8+
• InChIKey: KORDNSZOFTZOCA-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
• Synonyms: 3-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)-acrylic acid

Database IDs

• MDL Number: MFCD02055686
• PubChem SID: 164288212
• PubChem CID: 1990866

CALCULATED PROPERTIES

• Acid pKa: 4.3128643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3149755
• LogD (pH = 7.4): -0.41928694
• Log P: 2.3409843
• Molar Refractivity: 71.1628 cm^3
• Polarizability: 26.794527 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.831

Product Information

• Purity: 95%