1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase ID: 18504
• Molecular Formular: C11H20N4
• Molecular Mass: 208.3033
• Monoisotopic Mass: 208.16879666
• SMILES: c1(c(nn(c1)CC)C)CN1CCNCC1
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCNCC1
• InChI: InChI=1S/C11H20N4/c1-3-15-9-11(10(2)13-15)8-14-6-4-12-5-7-14/h9,12H,3-8H2,1-2H3
• InChIKey: VGJKCSQWIPAHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine
• Synonyms: 1-(1-Ethyl-3-methyl-1H-pyrazol-4-yl methyl)-piperazine

Database IDs

• MDL Number: MFCD02254045
• PubChem SID: 160981811
• PubChem CID: 6483870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8504353
• LogD (pH = 7.4): -1.5273613
• Log P: 0.29475242
• Molar Refractivity: 73.5996 cm^3
• Polarizability: 24.028664 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false