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

• ChemBase ID: 62937
• Molecular Formular: C7H14Cl2N4O
• Molecular Mass: 241.11826
• Monoisotopic Mass: 240.05446645
• SMILES: c1(n(ncc1)CCN)NC(=O)C.Cl.Cl
• Canonical SMILES: NCCn1nccc1NC(=O)C.Cl.Cl
• InChI: InChI=1S/C7H12N4O.2ClH/c1-6(12)10-7-2-4-9-11(7)5-3-8;;/h2,4H,3,5,8H2,1H3,(H,10,12);2*1H
• InChIKey: JSGLFUDRBLHZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606189
• PubChem SID: 162028676
• PubChem CID: 71298912

CALCULATED PROPERTIES

• Acid pKa: 13.632302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0382824
• LogD (pH = 7.4): -2.9742036
• Log P: -1.0688765
• Molar Refractivity: 57.0275 cm^3
• Polarizability: 17.173084 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false