3-methyl-1-phenyl-1H-pyrazole-4,5-diamine

• ChemBase ID: 307776
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1(n(nc(c1N)C)c1ccccc1)N
• Canonical SMILES: Cc1nn(c(c1N)N)c1ccccc1
• InChI: InChI=1S/C10H12N4/c1-7-9(11)10(12)14(13-7)8-5-3-2-4-6-8/h2-6H,11-12H2,1H3
• InChIKey: JSVCLRZBHIRDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-1H-pyrazole-4,5-diamine
• IUPAC Traditional name: 5-methyl-2-phenylpyrazole-3,4-diamine
• Synonyms: 3-methyl-1-phenyl-1H-pyrazole-4,5-diamine

Database IDs

• CAS Number: 52943-88-1
• MDL Number: MFCD00462186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5613817
• LogD (pH = 7.4): 0.62105656
• Log P: 0.6218736
• Molar Refractivity: 57.6653 cm^3
• Polarizability: 21.443537 Å^3
• Polar Surface Area: 69.86 Å^2