1-(2-nitrophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 283627
• Molecular Formular: C10H7N3O4
• Molecular Mass: 233.18028
• Monoisotopic Mass: 233.04365572
• SMILES: n1(ncc(c1)C(=O)O)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1n1ncc(c1)C(=O)O
• InChI: InChI=1S/C10H7N3O4/c14-10(15)7-5-11-12(6-7)8-3-1-2-4-9(8)13(16)17/h1-6H,(H,14,15)
• InChIKey: MQAJHIZBDRTTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-nitrophenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(2-nitrophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08696939
• PubChem SID: 180669158
• PubChem CID: 19624554

CALCULATED PROPERTIES

• Acid pKa: 3.415549
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4184645
• LogD (pH = 7.4): -1.7429451
• Log P: 1.6566315
• Molar Refractivity: 59.0006 cm^3
• Polarizability: 21.704813 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.056

Product Information

• Purity: 95%