1-methyl-4-(1-methylhydrazin-1-yl)-7-nitro-1H-indazol-3-amine

• ChemBase ID: 81100
• Molecular Formular: C9H12N6O2
• Molecular Mass: 236.23058
• Monoisotopic Mass: 236.10217365
• SMILES: n1(c2c(ccc(c2c(n1)N)N(N)C)[N+](=O)[O-])C
• Canonical SMILES: CN(c1ccc(c2c1c(N)nn2C)[N+](=O)[O-])N
• InChI: InChI=1S/C9H12N6O2/c1-13(11)5-3-4-6(15(16)17)8-7(5)9(10)12-14(8)2/h3-4H,11H2,1-2H3,(H2,10,12)
• InChIKey: VGYKVVJMRMTEOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(1-methylhydrazin-1-yl)-7-nitro-1H-indazol-3-amine
• IUPAC Traditional name: 1-methyl-4-(1-methylhydrazin-1-yl)-7-nitroindazol-3-amine
• Synonyms: 1-methyl-4-(1-methylhydrazino)-7-nitro-1H-indazol-3-amine

Database IDs

• MDL Number: MFCD01935155
• PubChem SID: 162068219
• PubChem CID: 2776934

CALCULATED PROPERTIES

• Acid pKa: 18.700006
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1936938
• LogD (pH = 7.4): 0.5567588
• Log P: 0.5640583
• Molar Refractivity: 87.1397 cm^3
• Polarizability: 23.83137 Å^3
• Polar Surface Area: 118.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true