1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)piperazine

• ChemBase ID: 115955
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: n1(c(c(c(n1)C)N1CCNCC1)C)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1N1CCNCC1)C)c1ccccc1
• InChI: InChI=1S/C15H20N4/c1-12-15(18-10-8-16-9-11-18)13(2)19(17-12)14-6-4-3-5-7-14/h3-7,16H,8-11H2,1-2H3
• InChIKey: ZCHVEEHZLQPVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)piperazine
• IUPAC Traditional name: 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine
• Synonyms: 1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)piperazine

Database IDs

• MDL Number: MFCD21091759
• PubChem SID: 162101156
• PubChem CID: 52903636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.008629
• LogD (pH = 7.4): 0.54895955
• Log P: 1.9621114
• Molar Refractivity: 79.3449 cm^3
• Polarizability: 30.253532 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.223

Product Information

• Purity: 95%