1-(5-nitropyridin-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 283587
• Molecular Formular: C9H6N4O4
• Molecular Mass: 234.16834
• Monoisotopic Mass: 234.03890469
• SMILES: c1(cn(nc1)c1ncc([N+](=O)[O-])cc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)n1ncc(c1)C(=O)O
• InChI: InChI=1S/C9H6N4O4/c14-9(15)6-3-11-12(5-6)8-2-1-7(4-10-8)13(16)17/h1-5H,(H,14,15)
• InChIKey: RKFUNTVOSNYPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitropyridin-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(5-nitropyridin-2-yl)pyrazole-4-carboxylic acid
• Synonyms: 1-(5-nitropyridin-2-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08696964
• PubChem SID: 180669118
• PubChem CID: 19624582

CALCULATED PROPERTIES

• Acid pKa: 3.412321
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0440233
• LogD (pH = 7.4): -2.3667934
• Log P: 1.0334165
• Molar Refractivity: 57.1572 cm^3
• Polarizability: 20.259956 Å^3
• Polar Surface Area: 113.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.753

Product Information

• Purity: 95%