N-[1-(2-aminoethyl)-1H-pyrazol-5-yl]-2-methoxyacetamide dihydrochloride

• ChemBase ID: 62938
• Molecular Formular: C8H16Cl2N4O2
• Molecular Mass: 271.14424
• Monoisotopic Mass: 270.06503113
• SMILES: c1(n(ncc1)CCN)NC(=O)COC.Cl.Cl
• Canonical SMILES: COCC(=O)Nc1ccnn1CCN.Cl.Cl
• InChI: InChI=1S/C8H14N4O2.2ClH/c1-14-6-8(13)11-7-2-4-10-12(7)5-3-9;;/h2,4H,3,5-6,9H2,1H3,(H,11,13);2*1H
• InChIKey: HWRBMVRRMASMFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-aminoethyl)-1H-pyrazol-5-yl]-2-methoxyacetamide dihydrochloride
• IUPAC Traditional name: N-[2-(2-aminoethyl)pyrazol-3-yl]-2-methoxyacetamide dihydrochloride
• Synonyms: N-[2-(2-Amino-ethyl)-2H-pyrazol-3-yl]-2-methoxy-acetamide dihydrochloride

Database IDs

• MDL Number: MFCD21606190
• PubChem SID: 162028677
• PubChem CID: 71298913

CALCULATED PROPERTIES

• Acid pKa: 12.892283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2123995
• LogD (pH = 7.4): -3.1483207
• Log P: -1.2429981
• Molar Refractivity: 63.4809 cm^3
• Polarizability: 19.735258 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