3-(4-methylpyridin-2-yl)-5-nitro-1H-indazole

• ChemBase ID: 795899
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: c1(n[nH]c2ccc(cc12)[N+](=O)[O-])c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)c1n[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N4O2/c1-8-4-5-14-12(6-8)13-10-7-9(17(18)19)2-3-11(10)15-16-13/h2-7H,1H3,(H,15,16)
• InChIKey: FKVPATHFBDVKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpyridin-2-yl)-5-nitro-1H-indazole
• IUPAC Traditional name: 3-(4-methylpyridin-2-yl)-5-nitro-1H-indazole
• Synonyms: 3-(4-Methylpyridin-2-yl)-5-nitro-1H-indazole

Database IDs

• CAS Number: 1356088-02-2

CALCULATED PROPERTIES

• Acid pKa: 10.798518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9509149
• LogD (pH = 7.4): 2.950797
• Log P: 2.9509668
• Molar Refractivity: 69.6701 cm^3
• Polarizability: 28.333813 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%