3-tert-butyl-1-(4-methoxyphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 813623
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: Nc1n(nc(c1)C(C)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C14H19N3O/c1-14(2,3)12-9-13(15)17(16-12)10-5-7-11(18-4)8-6-10/h5-9H,15H2,1-4H3
• InChIKey: BUNGLKKPGWGZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(4-methoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-tert-butyl-2-(4-methoxyphenyl)pyrazol-3-amine
• Synonyms: 5-TERT-BUTYL-2-(4-METHOXY-PHENYL)-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 227623-26-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0868843
• LogD (pH = 7.4): 3.0925915
• Log P: 3.0926647
• Molar Refractivity: 73.1305 cm^3
• Polarizability: 28.347033 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%