1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase ID: 26849
• Molecular Formular: C12H22N4
• Molecular Mass: 222.32988
• Monoisotopic Mass: 222.18444672
• SMILES: c1(c(n(nc1C)CC)C)CN1CCNCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCNCC1)C
• InChI: InChI=1S/C12H22N4/c1-4-16-11(3)12(10(2)14-16)9-15-7-5-13-6-8-15/h13H,4-9H2,1-3H3
• InChIKey: KCZKNOAHLBHRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazine
• Synonyms: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazine; 1-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-piperazine

Database IDs

• CAS Number: 1004195-30-5
• MDL Number: MFCD06739351
• PubChem SID: 160990156
• PubChem CID: 7175809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6676242
• LogD (pH = 7.4): -1.3383667
• Log P: 0.49431372
• Molar Refractivity: 78.7493 cm^3
• Polarizability: 25.792473 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