1-methyl-4-nitro-3-propyl-1H-indazole-5-carboxamide

• ChemBase ID: 812676
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: c1(nn(c2ccc(c(c12)[N+](=O)[O-])C(=O)N)C)CCC
• Canonical SMILES: CCCc1nn(c2c1c([N+](=O)[O-])c(cc2)C(=O)N)C
• InChI: InChI=1S/C12H14N4O3/c1-3-4-8-10-9(15(2)14-8)6-5-7(12(13)17)11(10)16(18)19/h5-6H,3-4H2,1-2H3,(H2,13,17)
• InChIKey: LCYSNWZBMYXORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-3-propyl-1H-indazole-5-carboxamide
• IUPAC Traditional name: 1-methyl-4-nitro-3-propylindazole-5-carboxamide
• Synonyms: 1-METHYL-3-PROPYL-4-NITRO-INDAZOLE-5-CARBOXAMIDE

CALCULATED PROPERTIES

• Acid pKa: 12.370386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.487078
• LogD (pH = 7.4): 1.487087
• Log P: 1.487083
• Molar Refractivity: 80.5074 cm^3
• Polarizability: 26.582937 Å^3
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%