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

• ChemBase ID: 18503
• Molecular Formular: C10H18N4
• Molecular Mass: 194.27672
• Monoisotopic Mass: 194.1531466
• SMILES: c1(cn(nc1)CC)CN1CCNCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCNCC1
• InChI: InChI=1S/C10H18N4/c1-2-14-9-10(7-12-14)8-13-5-3-11-4-6-13/h7,9,11H,2-6,8H2,1H3
• InChIKey: WTPIGPMDACSGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02254044
• PubChem SID: 160981810
• PubChem CID: 6483869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9729698
• LogD (pH = 7.4): -1.6532577
• Log P: 0.16338223
• Molar Refractivity: 69.0081 cm^3
• Polarizability: 22.26647 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