5-amino-3-ethoxy-1H-pyrazole-4-carboxamide

• ChemBase ID: 280256
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: c1(c([nH]nc1OCC)N)C(=O)N
• Canonical SMILES: CCOc1n[nH]c(c1C(=O)N)N
• InChI: InChI=1S/C6H10N4O2/c1-2-12-6-3(5(8)11)4(7)9-10-6/h2H2,1H3,(H2,8,11)(H3,7,9,10)
• InChIKey: KDIIJOANVVXKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-ethoxy-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-amino-5-ethoxy-2H-pyrazole-4-carboxamide
• Synonyms: 5-amino-3-ethoxy-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD09702273
• PubChem SID: 180665787
• PubChem CID: 16228908

CALCULATED PROPERTIES

• Acid pKa: 11.193628
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.16803241
• LogD (pH = 7.4): -0.16802701
• Log P: -0.16797063
• Molar Refractivity: 44.3028 cm^3
• Polarizability: 15.600186 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.222

Product Information

• Purity: 95%