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

• ChemBase ID: 277144
• Molecular Formular: C10H17N5O
• Molecular Mass: 223.27488
• Monoisotopic Mass: 223.14331019
• SMILES: n1(CC(=O)N2CCN(CC2)C)nc(cc1)N
• Canonical SMILES: CN1CCN(CC1)C(=O)Cn1ccc(n1)N
• InChI: InChI=1S/C10H17N5O/c1-13-4-6-14(7-5-13)10(16)8-15-3-2-9(11)12-15/h2-3H,4-8H2,1H3,(H2,11,12)
• InChIKey: ZRQVEJLAMHOEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1H-pyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(3-aminopyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
• Synonyms: 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD12149353
• PubChem SID: 164333054
• PubChem CID: 54594517

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3458364
• LogD (pH = 7.4): -1.0029072
• Log P: -0.8678501
• Molar Refractivity: 73.7256 cm^3
• Polarizability: 23.186853 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.149

Product Information

• Purity: 95%