1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-(3-methylphenyl)piperazine

• ChemBase ID: 129943
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: n1c(cc([nH]1)C)CCN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCc1n[nH]c(c1)C
• InChI: InChI=1S/C17H24N4/c1-14-4-3-5-17(12-14)21-10-8-20(9-11-21)7-6-16-13-15(2)18-19-16/h3-5,12-13H,6-11H2,1-2H3,(H,18,19)
• InChIKey: IYBFBADVQPQHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-(3-methylphenyl)piperazine
• IUPAC Traditional name: tolpiprazole
• Synonyms: Tolpiprazole

Database IDs

• CAS Number: 20326-13-0
• PubChem SID: 162224229
• PubChem CID: 3084338
• Chemspider ID: 2341419
• Unique Ingredient Identifier: 8XP74P4HO3
• Wikipedia Title: Tolpiprazole

CALCULATED PROPERTIES

• Acid pKa: 15.240218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67150563
• LogD (pH = 7.4): 2.4116828
• Log P: 2.9885337
• Molar Refractivity: 89.2048 cm^3
• Polarizability: 33.177593 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled