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

• ChemBase ID: 30544
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1c(n[nH]c1N)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1n[nH]c(c1)N
• InChI: InChI=1S/C11H13N3O/c1-2-15-9-5-3-8(4-6-9)10-7-11(12)14-13-10/h3-7H,2H2,1H3,(H3,12,13,14)
• InChIKey: KLCKUJMHTNSQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-ethoxyphenyl)-2H-pyrazol-3-amine
• Synonyms: 3-(4-ethoxyphenyl)-1H-pyrazol-5-amine; 5-(4-Ethoxy-phenyl)-2H-pyrazol-3-ylamine

Database IDs

• CAS Number: 129117-13-1
• MDL Number: MFCD02664131
• PubChem SID: 160993851
• PubChem CID: 2758769

CALCULATED PROPERTIES

• Acid pKa: 14.346833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7644573
• LogD (pH = 7.4): 1.7699369
• Log P: 1.7700073
• Molar Refractivity: 59.6751 cm^3
• Polarizability: 23.587177 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false