1-methyl-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114077
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: c1(n(nc(c1)c1cc([N+](=O)[O-])ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9N3O4/c1-13-10(11(15)16)6-9(12-13)7-3-2-4-8(5-7)14(17)18/h2-6H,1H3,(H,15,16)
• InChIKey: TUZIYUZNTZLAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(3-nitrophenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-methyl-3-(3-nitrophenyl)-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16652630
• PubChem SID: 162099279
• PubChem CID: 33675889

CALCULATED PROPERTIES

• Acid pKa: 3.2763338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2579623
• LogD (pH = 7.4): -1.4801947
• Log P: 1.9517498
• Molar Refractivity: 74.184 cm^3
• Polarizability: 24.090986 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.451

Product Information

• Purity: 95+%