3-tert-butyl-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 813621
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(nc(cc1N)C(C)(C)C)c1ccccc1
• Canonical SMILES: Nc1cc(nn1c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C13H17N3/c1-13(2,3)11-9-12(14)16(15-11)10-7-5-4-6-8-10/h4-9H,14H2,1-3H3
• InChIKey: GFWSTBBSSBVVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-tert-butyl-2-phenylpyrazol-3-amine
• Synonyms: 3-TERT-BUTYL-1-PHENYL-1H-PYRAZOL-5-AMINE

Database IDs

• CAS Number: 126208-61-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2445552
• LogD (pH = 7.4): 3.2502627
• Log P: 3.250336
• Molar Refractivity: 66.6673 cm^3
• Polarizability: 25.857502 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%