3-methyl-4-(4-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 118770
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(c([nH]nc1C)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1c(C)n[nH]c1N
• InChI: InChI=1S/C11H13N3/c1-7-3-5-9(6-4-7)10-8(2)13-14-11(10)12/h3-6H,1-2H3,(H3,12,13,14)
• InChIKey: FIQXGADANMRLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(4-methylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-4-(4-methylphenyl)-2H-pyrazol-3-amine
• Synonyms: 3-methyl-4-(4-methylphenyl)-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD16661079
• PubChem SID: 162098734
• PubChem CID: 24219848

CALCULATED PROPERTIES

• Acid pKa: 14.915688
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.809918
• LogD (pH = 7.4): 1.8295555
• Log P: 1.8298118
• Molar Refractivity: 58.468 cm^3
• Polarizability: 22.789494 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.748

Product Information

• Purity: 95+%
• Salt Data: HCl