(2E)-3-[3-(3-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 228840
• Molecular Formular: C18H13N3O4
• Molecular Mass: 335.31352
• Monoisotopic Mass: 335.09060591
• SMILES: n1n(cc(c1c1cc([N+](=O)[O-])ccc1)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1cccc(c1)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C18H13N3O4/c22-17(23)10-9-14-12-20(15-6-2-1-3-7-15)19-18(14)13-5-4-8-16(11-13)21(24)25/h1-12H,(H,22,23)/b10-9+
• InChIKey: SXEMOKJMUGXOSV-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725464
• PubChem SID: 164284750
• PubChem CID: 2377163

CALCULATED PROPERTIES

• Acid pKa: 3.7252448
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4184966
• LogD (pH = 7.4): 0.89896935
• Log P: 4.1949644
• Molar Refractivity: 93.5105 cm^3
• Polarizability: 36.075462 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 4.227

Product Information

• Purity: 95%