2-(3-amino-1H-pyrazol-1-yl)-N-ethylacetamide

• ChemBase ID: 272705
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: n1(nc(cc1)N)CC(=O)NCC
• Canonical SMILES: CCNC(=O)Cn1ccc(n1)N
• InChI: InChI=1S/C7H12N4O/c1-2-9-7(12)5-11-4-3-6(8)10-11/h3-4H,2,5H2,1H3,(H2,8,10)(H,9,12)
• InChIKey: KHLHKUMJRSFDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1H-pyrazol-1-yl)-N-ethylacetamide
• IUPAC Traditional name: 2-(3-aminopyrazol-1-yl)-N-ethylacetamide
• Synonyms: 2-(3-amino-1H-pyrazol-1-yl)-N-ethylacetamide

Database IDs

• MDL Number: MFCD12149373
• PubChem SID: 164328615
• PubChem CID: 50987965

CALCULATED PROPERTIES

• Acid pKa: 15.052241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5870867
• LogD (pH = 7.4): -0.5819043
• Log P: -0.58183783
• Molar Refractivity: 57.5274 cm^3
• Polarizability: 16.878057 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -0.731

Product Information

• Purity: 95%