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

• ChemBase ID: 294917
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: C1CN(CCN1)c1c2cn[nH]c2ccc1
• Canonical SMILES: N1CCN(CC1)c1cccc2c1cn[nH]2
• InChI: InChI=1S/C11H14N4/c1-2-10-9(8-13-14-10)11(3-1)15-6-4-12-5-7-15/h1-3,8,12H,4-7H2,(H,13,14)
• InChIKey: BBAXLVJLDXGKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)-1H-indazole
• IUPAC Traditional name: 4-(piperazin-1-yl)-1H-indazole
• Synonyms: 4-(Piperazin-1-yl)-1H-indazole

Database IDs

• CAS Number: 105684-53-5
• MDL Number: MFCD13193487
• PubChem SID: 180680448
• PubChem CID: 21027343

CALCULATED PROPERTIES

• Acid pKa: 14.252678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1156478
• LogD (pH = 7.4): -0.57285565
• Log P: 0.86842316
• Molar Refractivity: 61.2571 cm^3
• Polarizability: 23.961725 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%