1-(1-methyl-1H-pyrazol-4-yl)piperazin-2-one

• ChemBase ID: 275946
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: c1(N2C(=O)CNCC2)cn(nc1)C
• Canonical SMILES: O=C1CNCCN1c1cnn(c1)C
• InChI: InChI=1S/C8H12N4O/c1-11-6-7(4-10-11)12-3-2-9-5-8(12)13/h4,6,9H,2-3,5H2,1H3
• InChIKey: QWCNINBVJBCGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-4-yl)piperazin-2-one
• IUPAC Traditional name: 1-(1-methylpyrazol-4-yl)piperazin-2-one
• Synonyms: 1-(1-methyl-1H-pyrazol-4-yl)piperazin-2-one

Database IDs

• MDL Number: MFCD20318550
• PubChem SID: 164331856
• PubChem CID: 64263444

CALCULATED PROPERTIES

• Acid pKa: 17.566454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3168023
• LogD (pH = 7.4): -1.2280947
• Log P: -1.1601921
• Molar Refractivity: 59.1056 cm^3
• Polarizability: 18.287994 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): -0.153

Product Information

• Purity: 95%