3-(3,4-diethoxyphenyl)-4-methyl-1H-pyrazol-5-amine

• ChemBase ID: 35394
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c1(c(n[nH]c1N)c1cc(c(cc1)OCC)OCC)C
• Canonical SMILES: CCOc1cc(ccc1OCC)c1n[nH]c(c1C)N
• InChI: InChI=1S/C14H19N3O2/c1-4-18-11-7-6-10(8-12(11)19-5-2)13-9(3)14(15)17-16-13/h6-8H,4-5H2,1-3H3,(H3,15,16,17)
• InChIKey: XQTCZZYNNGCGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-diethoxyphenyl)-4-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(3,4-diethoxyphenyl)-4-methyl-2H-pyrazol-3-amine
• Synonyms: 3-(3,4-Diethoxyphenyl)-4-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD12027292
• PubChem SID: 160998701
• PubChem CID: 25219680

CALCULATED PROPERTIES

• Acid pKa: 15.553004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4756694
• LogD (pH = 7.4): 2.482478
• Log P: 2.4825654
• Molar Refractivity: 75.9281 cm^3
• Polarizability: 29.701357 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false