1-(3-nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283589
• Molecular Formular: C9H6N4O4
• Molecular Mass: 234.16834
• Monoisotopic Mass: 234.03890469
• SMILES: n1(nc(cc1)C(=O)O)c1c([N+](=O)[O-])cccn1
• Canonical SMILES: [O-][N+](=O)c1cccnc1n1ccc(n1)C(=O)O
• InChI: InChI=1S/C9H6N4O4/c14-9(15)6-3-5-12(11-6)8-7(13(16)17)2-1-4-10-8/h1-5H,(H,14,15)
• InChIKey: UULIGRUQIULKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3-nitropyridin-2-yl)pyrazole-3-carboxylic acid
• Synonyms: 1-(3-nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08696961
• PubChem SID: 180669120
• PubChem CID: 19624579

CALCULATED PROPERTIES

• Acid pKa: 3.16246
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8934498
• LogD (pH = 7.4): -2.0325904
• Log P: 1.4192668
• Molar Refractivity: 56.7852 cm^3
• Polarizability: 20.273937 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%