2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 124574
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: n1(nc(c(c1C)N)C)CC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C12H21N5O/c1-9-12(13)10(2)17(14-9)8-11(18)16-6-4-15(3)5-7-16/h4-8,13H2,1-3H3
• InChIKey: RLCXXLDSXSOGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
• Synonyms: 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone

Database IDs

• PubChem SID: 162218927
• PubChem CID: 28412483

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.604953
• LogD (pH = 7.4): -1.2663773
• Log P: -1.1313761
• Molar Refractivity: 83.1533 cm^3
• Polarizability: 26.709637 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true