2-[3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 250041
• Molecular Formular: C17H13N3O4
• Molecular Mass: 323.30282
• Monoisotopic Mass: 323.09060591
• SMILES: n1n(cc(c1c1ccc([N+](=O)[O-])cc1)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1cn(nc1c1ccc(cc1)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C17H13N3O4/c21-16(22)10-13-11-19(14-4-2-1-3-5-14)18-17(13)12-6-8-15(9-7-12)20(23)24/h1-9,11H,10H2,(H,21,22)
• InChIKey: YBTSLPDFKYBZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetic acid
• Synonyms: [3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD07339081
• PubChem SID: 164305951
• PubChem CID: 4962892

CALCULATED PROPERTIES

• Acid pKa: 3.7460468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9133366
• LogD (pH = 7.4): 0.38257527
• Log P: 3.6698725
• Molar Refractivity: 87.8162 cm^3
• Polarizability: 34.399746 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.102

Product Information

• Purity: 95%