3-(2-ethoxyphenyl)-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 30549
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: c1(cc([nH]n1)N)c1c(OCC)cccc1.Cl
• Canonical SMILES: CCOc1ccccc1c1n[nH]c(c1)N.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c1-2-15-10-6-4-3-5-8(10)9-7-11(12)14-13-9;/h3-7H,2H2,1H3,(H3,12,13,14);1H
• InChIKey: LGBADKNIDXHXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506471
• PubChem SID: 160993856
• PubChem CID: 46736418

CALCULATED PROPERTIES

• Acid pKa: 14.072431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7675924
• LogD (pH = 7.4): 1.7699766
• Log P: 1.7700073
• Molar Refractivity: 59.6751 cm^3
• Polarizability: 23.594965 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