1-(2,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-amine

• ChemBase ID: 241644
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(ncc(c1C)N)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1ncc(c1C)N)C
• InChI: InChI=1S/C12H15N3/c1-8-4-5-9(2)12(6-8)15-10(3)11(13)7-14-15/h4-7H,13H2,1-3H3
• InChIKey: QIOOXYFXEDLTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(2,5-dimethylphenyl)-5-methylpyrazol-4-amine
• Synonyms: 1-(2,5-dimethylphenyl)-5-methyl-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD16042710
• PubChem SID: 164297554
• PubChem CID: 60866157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4564998
• LogD (pH = 7.4): 2.456542
• Log P: 2.4565425
• Molar Refractivity: 64.3522 cm^3
• Polarizability: 23.85541 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.629

Product Information

• Purity: 95%