tert-butyl 4-[2-(4-amino-1H-pyrazol-1-yl)ethyl]piperazine-1-carboxylate

• ChemBase ID: 87496
• Molecular Formular: C14H25N5O2
• Molecular Mass: 295.3806
• Monoisotopic Mass: 295.20082507
• SMILES: CC(C)(C)OC(=O)N1CCN(CCn2cc(N)cn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1ncc(c1)N)OC(C)(C)C
• InChI: InChI=1S/C14H25N5O2/c1-14(2,3)21-13(20)18-7-4-17(5-8-18)6-9-19-11-12(15)10-16-19/h10-11H,4-9,15H2,1-3H3
• InChIKey: FRRJXCQVPZHDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(4-amino-1H-pyrazol-1-yl)ethyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(4-aminopyrazol-1-yl)ethyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[2-(4-amino-1H-pyrazol-1-yl)ethyl]piperazine-1-carboxylate; 4-[2-(4-Amino-1H-pyrazol-1-yl)ethyl]piperazine, N1-BOC protected

Database IDs

• PubChem SID: 162104505
• PubChem CID: 44119294

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76902443
• LogD (pH = 7.4): 0.2777463
• Log P: 0.33808914
• Molar Refractivity: 93.4314 cm^3
• Polarizability: 31.175219 Å^3
• Polar Surface Area: 76.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant