3-(piperazin-1-yl)-1H-indazole

• ChemBase ID: 798872
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: c1(n[nH]c2ccccc12)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C11H14N4/c1-2-4-10-9(3-1)11(14-13-10)15-7-5-12-6-8-15/h1-4,12H,5-8H2,(H,13,14)
• InChIKey: HCNSJWYUKDBQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-1H-indazole
• IUPAC Traditional name: 3-(piperazin-1-yl)-1H-indazole
• Synonyms: 3-(piperazin-1-yl)-1H-indazole

Database IDs

• CAS Number: 131633-88-0

CALCULATED PROPERTIES

• Acid pKa: 15.16395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4816598
• LogD (pH = 7.4): 0.101463914
• Log P: 1.4628807
• Molar Refractivity: 61.5706 cm^3
• Polarizability: 23.959173 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%