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

• ChemBase ID: 57233
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: [nH]1nccc1c1ccc(cc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C14H18N4/c1-17-8-10-18(11-9-17)13-4-2-12(3-5-13)14-6-7-15-16-14/h2-7H,8-11H2,1H3,(H,15,16)
• InChIKey: QIUCNWDIHQUMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]piperazine
• IUPAC Traditional name: 1-methyl-4-[4-(2H-pyrazol-3-yl)phenyl]piperazine
• Synonyms: 1-Methyl-4-[4-(1H-pyrazol-5-yl)phenyl]piperazine

Database IDs

• CAS Number: 1025087-55-1
• MDL Number: MFCD00138784
• PubChem SID: 162061996
• PubChem CID: 1480542

CALCULATED PROPERTIES

• Acid pKa: 13.651961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.536415
• LogD (pH = 7.4): 1.2073777
• Log P: 1.7998197
• Molar Refractivity: 75.2378 cm^3
• Polarizability: 29.263588 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false