3-tert-butyl-1-(2,4-dimethylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 276972
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: n1(nc(cc1N)C(C)(C)C)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C15H21N3/c1-10-6-7-12(11(2)8-10)18-14(16)9-13(17-18)15(3,4)5/h6-9H,16H2,1-5H3
• InChIKey: OAWVYLVXYFMRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(2,4-dimethylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-tert-butyl-2-(2,4-dimethylphenyl)pyrazol-3-amine
• Synonyms: 3-tert-butyl-1-(2,4-dimethylphenyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD08443349
• PubChem SID: 164332882
• PubChem CID: 16770080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2714324
• LogD (pH = 7.4): 4.277106
• Log P: 4.277179
• Molar Refractivity: 76.7497 cm^3
• Polarizability: 29.387516 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.15

Product Information

• Purity: 95%