1-(3,5-dimethylphenyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 233171
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(c(cc(n1)C)N)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(cc1N)C
• InChI: InChI=1S/C12H15N3/c1-8-4-9(2)6-11(5-8)15-12(13)7-10(3)14-15/h4-7H,13H2,1-3H3
• InChIKey: ZKWCQOGKTAHXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04633098
• PubChem SID: 164289081
• PubChem CID: 2415595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.465846
• LogD (pH = 7.4): 2.4774919
• Log P: 2.4776423
• Molar Refractivity: 63.0473 cm^3
• Polarizability: 23.851599 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.679

Product Information

• Purity: 95%