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

• ChemBase ID: 117963
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1c(n[nH]c1N)c1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)c1n[nH]c(c1)N
• InChI: InChI=1S/C11H13N3O/c1-2-15-9-5-3-4-8(6-9)10-7-11(12)14-13-10/h3-7H,2H2,1H3,(H3,12,13,14)
• InChIKey: YZVIITPOSQWAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506472
• PubChem SID: 162089433
• PubChem CID: 3755211

CALCULATED PROPERTIES

• Acid pKa: 14.249492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7656869
• LogD (pH = 7.4): 1.7699525
• Log P: 1.7700073
• Molar Refractivity: 59.6751 cm^3
• Polarizability: 23.590696 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.527

Product Information

• Purity: 95+%
• Salt Data: HCl