3-(3-nitrophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 264327
• Molecular Formular: C16H11N3O4
• Molecular Mass: 309.27624
• Monoisotopic Mass: 309.07495585
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc([N+](=O)[O-])ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1cccc(c1)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C16H11N3O4/c20-16(21)14-10-18(12-6-2-1-3-7-12)17-15(14)11-5-4-8-13(9-11)19(22)23/h1-10H,(H,20,21)
• InChIKey: KGMUWYYQNULYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-(3-nitrophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD02708777
• PubChem SID: 164320237
• PubChem CID: 886999

CALCULATED PROPERTIES

• Acid pKa: 3.3603382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5607752
• LogD (pH = 7.4): 0.27625084
• Log P: 3.689707
• Molar Refractivity: 83.7648 cm^3
• Polarizability: 32.54413 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.248

Product Information

• Purity: 95%