N-[2-(5-amino-1H-pyrazol-1-yl)ethyl]-2-methoxyacetamide hydrochloride

• ChemBase ID: 62935
• Molecular Formular: C8H15ClN4O2
• Molecular Mass: 234.6833
• Monoisotopic Mass: 234.08835342
• SMILES: n1(c(ccn1)N)CCNC(=O)COC.Cl
• Canonical SMILES: COCC(=O)NCCn1nccc1N.Cl
• InChI: InChI=1S/C8H14N4O2.ClH/c1-14-6-8(13)10-4-5-12-7(9)2-3-11-12;/h2-3H,4-6,9H2,1H3,(H,10,13);1H
• InChIKey: YRMIMCTXUSZIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1H-pyrazol-1-yl)ethyl]-2-methoxyacetamide hydrochloride
• IUPAC Traditional name: N-[2-(5-aminopyrazol-1-yl)ethyl]-2-methoxyacetamide hydrochloride
• Synonyms: N-[2-(5-Amino-pyrazol-1-yl)-ethyl]-2-methoxy-acetamide hydrochloride

Database IDs

• MDL Number: MFCD21606187
• PubChem SID: 162028674
• PubChem CID: 71298910

CALCULATED PROPERTIES

• Acid pKa: 14.899526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4944438
• LogD (pH = 7.4): -1.490834
• Log P: -1.4907879
• Molar Refractivity: 62.7621 cm^3
• Polarizability: 19.449661 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false