1-methyl-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114076
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: c1(n(nc(c1)c1ccc([N+](=O)[O-])cc1)C)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C11H9N3O4/c1-13-10(11(15)16)6-9(12-13)7-2-4-8(5-3-7)14(17)18/h2-6H,1H3,(H,15,16)
• InChIKey: KGXLBFZRGWRWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(4-nitrophenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-methyl-3-(4-nitrophenyl)-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD14346186
• PubChem SID: 162099278
• PubChem CID: 33675885

CALCULATED PROPERTIES

• Acid pKa: 3.2761512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25795463
• LogD (pH = 7.4): -1.4801933
• Log P: 1.9517498
• Molar Refractivity: 74.184 cm^3
• Polarizability: 24.091791 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.414

Product Information

• Purity: 95+%