2-(4-amino-1H-pyrazol-1-yl)-N-(2-hydroxyethyl)acetamide

• ChemBase ID: 284110
• Molecular Formular: C7H12N4O2
• Molecular Mass: 184.19578
• Monoisotopic Mass: 184.09602564
• SMILES: n1(ncc(c1)N)CC(=O)NCCO
• Canonical SMILES: Nc1cn(nc1)CC(=O)NCCO
• InChI: InChI=1S/C7H12N4O2/c8-6-3-10-11(4-6)5-7(13)9-1-2-12/h3-4,12H,1-2,5,8H2,(H,9,13)
• InChIKey: JESPBZRURBEGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-N-(2-hydroxyethyl)acetamide
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-N-(2-hydroxyethyl)acetamide
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)-N-(2-hydroxyethyl)acetamide

Database IDs

• MDL Number: MFCD12171822
• PubChem SID: 180669641
• PubChem CID: 43445471

CALCULATED PROPERTIES

• Acid pKa: 14.824916
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2232378
• LogD (pH = 7.4): -2.2232058
• Log P: -2.2232053
• Molar Refractivity: 58.7576 cm^3
• Polarizability: 17.560043 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): -1.748

Product Information

• Purity: 95%