3-(4-aminophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 816135
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: Nc1[nH]nc(c1)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1n[nH]c(c1)N
• InChI: InChI=1S/C9H10N4/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,10H2,(H3,11,12,13)
• InChIKey: YWRDVUFISVOFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-aminophenyl)-2H-pyrazol-3-amine
• Synonyms: 5-(4-AMINO-PHENYL)-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 60706-60-7

CALCULATED PROPERTIES

• Acid pKa: 14.415967
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7311878
• LogD (pH = 7.4): 0.741808
• Log P: 0.7419446
• Molar Refractivity: 53.1637 cm^3
• Polarizability: 20.371706 Å^3
• Polar Surface Area: 80.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%