1-[(1-tert-butyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase ID: 271360
• Molecular Formular: C12H22N4
• Molecular Mass: 222.32988
• Monoisotopic Mass: 222.18444672
• SMILES: n1(ncc(c1)CN1CCNCC1)C(C)(C)C
• Canonical SMILES: CC(n1ncc(c1)CN1CCNCC1)(C)C
• InChI: InChI=1S/C12H22N4/c1-12(2,3)16-10-11(8-14-16)9-15-6-4-13-5-7-15/h8,10,13H,4-7,9H2,1-3H3
• InChIKey: DLPYKHNMJSOFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-tert-butyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(1-tert-butylpyrazol-4-yl)methyl]piperazine
• Synonyms: 1-[(1-tert-butyl-1H-pyrazol-4-yl)methyl]piperazine

Database IDs

• MDL Number: MFCD18838659
• PubChem SID: 164327270
• PubChem CID: 54592611

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2677717
• LogD (pH = 7.4): -0.950893
• Log P: 0.86053395
• Molar Refractivity: 78.0651 cm^3
• Polarizability: 25.953396 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.227

Product Information

• Purity: 95%