2-(4-amino-1H-pyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 270538
• Molecular Formular: C10H17N5O
• Molecular Mass: 223.27488
• Monoisotopic Mass: 223.14331019
• SMILES: n1(ncc(c1)N)CC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Cn1ncc(c1)N
• InChI: InChI=1S/C10H17N5O/c1-13-2-4-14(5-3-13)10(16)8-15-7-9(11)6-12-15/h6-7H,2-5,8,11H2,1H3
• InChIKey: QNDAQWFPOYXJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11129216
• PubChem SID: 164326448
• PubChem CID: 28379290

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9350786
• LogD (pH = 7.4): -1.5972986
• Log P: -1.4623077
• Molar Refractivity: 73.4121 cm^3
• Polarizability: 23.194653 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.31

Product Information

• Purity: 95%