tert-butyl 4-{2-[3-(1H-pyrazol-5-yl)phenyl]ethyl}piperazine-1-carboxylate

• ChemBase ID: 43381
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C(=O)(N1CCN(CC1)CCc1cc(c2[nH]ncc2)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CCc1cccc(c1)c1ccn[nH]1)OC(C)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-20(2,3)26-19(25)24-13-11-23(12-14-24)10-8-16-5-4-6-17(15-16)18-7-9-21-22-18/h4-7,9,15H,8,10-14H2,1-3H3,(H,21,22)
• InChIKey: NOOVMWIMGKURLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{2-[3-(1H-pyrazol-5-yl)phenyl]ethyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{2-[3-(2H-pyrazol-3-yl)phenyl]ethyl}piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[3-(1H-pyrazol-5-yl)phenethyl]piperazine-1-carboxylate; 4-[3-(1H-Pyrazol-5-yl)phenethyl]piperazine, N1-BOC protected; tert-butyl 4-[3-(1H-pyrazol-5-yl)phenethyl]tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-[3-(1H-pyrazol-5-yl)phenethyl]-tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD08444013
• PubChem SID: 162048144
• PubChem CID: 18526106

CALCULATED PROPERTIES

• Acid pKa: 13.55333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0566821
• LogD (pH = 7.4): 2.583042
• Log P: 2.821979
• Molar Refractivity: 103.8073 cm^3
• Polarizability: 40.96071 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%