3,5-dimethyl-1-(4-methylphenyl)-1H-pyrazol-4-amine

• ChemBase ID: 254070
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(nc(c(c1C)N)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(c(c1C)N)C
• InChI: InChI=1S/C12H15N3/c1-8-4-6-11(7-5-8)15-10(3)12(13)9(2)14-15/h4-7H,13H2,1-3H3
• InChIKey: FMHDYHBBHMTYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(4-methylphenyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-amine
• Synonyms: 3,5-dimethyl-1-(4-methylphenyl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD06650687
• PubChem SID: 164309980
• PubChem CID: 16439880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0740418
• LogD (pH = 7.4): 2.0744855
• Log P: 2.0744913
• Molar Refractivity: 63.9025 cm^3
• Polarizability: 23.852097 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.349

Product Information

• Purity: 95%