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

• ChemBase ID: 26852
• Molecular Formular: C10H18N4
• Molecular Mass: 194.27672
• Monoisotopic Mass: 194.1531466
• SMILES: c1(c(n(nc1)C)C)CN1CCNCC1
• Canonical SMILES: Cc1c(CN2CCNCC2)cnn1C
• InChI: InChI=1S/C10H18N4/c1-9-10(7-12-13(9)2)8-14-5-3-11-4-6-14/h7,11H,3-6,8H2,1-2H3
• InChIKey: JRFJHJWOHLJXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1001757-60-3
• MDL Number: MFCD02254043
• PubChem SID: 160990159
• PubChem CID: 7022276

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1504297
• LogD (pH = 7.4): -1.8238975
• Log P: 0.0061356053
• Molar Refractivity: 69.4092 cm^3
• Polarizability: 22.187185 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false