3-(2,4,5-trimethylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 231106
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(cc([nH]n1)N)c1cc(c(cc1C)C)C
• Canonical SMILES: Nc1[nH]nc(c1)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C12H15N3/c1-7-4-9(3)10(5-8(7)2)11-6-12(13)15-14-11/h4-6H,1-3H3,(H3,13,14,15)
• InChIKey: LXFDSPUKEJIJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4,5-trimethylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(2,4,5-trimethylphenyl)-2H-pyrazol-3-amine
• Synonyms: 5-(2,4,5-Trimethyl-phenyl)-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD02664128
• PubChem SID: 164287016
• PubChem CID: 2384243

CALCULATED PROPERTIES

• Acid pKa: 14.339393
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.105777
• LogD (pH = 7.4): 3.1110668
• Log P: 3.1111348
• Molar Refractivity: 63.5869 cm^3
• Polarizability: 24.556961 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.109

Product Information

• Purity: 95%