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

• ChemBase ID: 269497
• Molecular Formular: C11H15N5
• Molecular Mass: 217.2703
• Monoisotopic Mass: 217.13274551
• SMILES: n1(nc(cc1N)C(C)(C)C)c1ncccn1
• Canonical SMILES: Nc1cc(nn1c1ncccn1)C(C)(C)C
• InChI: InChI=1S/C11H15N5/c1-11(2,3)8-7-9(12)16(15-8)10-13-5-4-6-14-10/h4-7H,12H2,1-3H3
• InChIKey: MTKDCIMCMVHWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12192738
• PubChem SID: 164325407
• PubChem CID: 43531915

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0031414
• LogD (pH = 7.4): 2.0055804
• Log P: 2.0056117
• Molar Refractivity: 63.2776 cm^3
• Polarizability: 23.378593 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.962

Product Information

• Purity: 95%