3-tert-butyl-1-(pyridin-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 270941
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: n1(nc(cc1N)C(C)(C)C)c1ncccc1
• Canonical SMILES: Nc1cc(nn1c1ccccn1)C(C)(C)C
• InChI: InChI=1S/C12H16N4/c1-12(2,3)9-8-10(13)16(15-9)11-6-4-5-7-14-11/h4-8H,13H2,1-3H3
• InChIKey: GUULKYKPJKFSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(pyridin-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-tert-butyl-2-(pyridin-2-yl)pyrazol-3-amine
• Synonyms: 3-tert-butyl-1-(pyridin-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11040253
• PubChem SID: 164326851
• PubChem CID: 43381330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6233485
• LogD (pH = 7.4): 2.6270733
• Log P: 2.627121
• Molar Refractivity: 64.8239 cm^3
• Polarizability: 24.256626 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.839

Product Information

• Purity: 95%