3-(5-chloropyridin-3-yl)-5-nitro-1H-indazole

• ChemBase ID: 796771
• Molecular Formular: C12H7ClN4O2
• Molecular Mass: 274.66258
• Monoisotopic Mass: 274.02575316
• SMILES: c1(n[nH]c2ccc(cc12)[N+](=O)[O-])c1cncc(c1)Cl
• Canonical SMILES: Clc1cncc(c1)c1n[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C12H7ClN4O2/c13-8-3-7(5-14-6-8)12-10-4-9(17(18)19)1-2-11(10)15-16-12/h1-6H,(H,15,16)
• InChIKey: LDWTUMFORKVPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloropyridin-3-yl)-5-nitro-1H-indazole
• IUPAC Traditional name: 3-(5-chloropyridin-3-yl)-5-nitro-1H-indazole
• Synonyms: 3-(5-Chloropyridin-3-yl)-5-nitro-1H-indazole

Database IDs

• CAS Number: 1356088-13-5

CALCULATED PROPERTIES

• Acid pKa: 11.899488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6554856
• LogD (pH = 7.4): 2.655723
• Log P: 2.6557398
• Molar Refractivity: 69.8057 cm^3
• Polarizability: 28.438543 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%