1-(1H-indazol-5-yl)piperidin-4-one

• ChemBase ID: 306503
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: N1(c2cc3c([nH]nc3)cc2)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C12H13N3O/c16-11-3-5-15(6-4-11)10-1-2-12-9(7-10)8-13-14-12/h1-2,7-8H,3-6H2,(H,13,14)
• InChIKey: QUOPDAVBCGRZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-5-yl)piperidin-4-one
• IUPAC Traditional name: 1-(1H-indazol-5-yl)piperidin-4-one
• Synonyms: 1-(1H-indazol-5-yl)piperidin-4-one

Database IDs

• CAS Number: 938458-75-4
• MDL Number: MFCD09055169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3822857
• LogD (pH = 7.4): 1.3872508
• Log P: 1.3873149
• Molar Refractivity: 62.9771 cm^3
• Polarizability: 24.327112 Å^3
• Polar Surface Area: 48.99 Å^2