3-tert-butyl-1-(3,5-dimethylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 279764
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: n1(nc(cc1N)C(C)(C)C)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C15H21N3/c1-10-6-11(2)8-12(7-10)18-14(16)9-13(17-18)15(3,4)5/h6-9H,16H2,1-5H3
• InChIKey: HEXSZGIIILRISP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444871
• PubChem SID: 164335674
• PubChem CID: 16228306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2714005
• LogD (pH = 7.4): 4.2771053
• Log P: 4.277179
• Molar Refractivity: 76.7497 cm^3
• Polarizability: 29.389376 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.006

Product Information

• Purity: 95%