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

• ChemBase ID: 279485
• Molecular Formular: C8H14N4O2
• Molecular Mass: 198.22236
• Monoisotopic Mass: 198.11167571
• SMILES: n1(ncc(c1)N)CC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)Cn1cc(cn1)N
• InChI: InChI=1S/C8H14N4O2/c1-14-3-2-10-8(13)6-12-5-7(9)4-11-12/h4-5H,2-3,6,9H2,1H3,(H,10,13)
• InChIKey: QZXJSLCTTVGQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12171781
• PubChem SID: 164335395
• PubChem CID: 43445147

CALCULATED PROPERTIES

• Acid pKa: 15.016145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5801114
• LogD (pH = 7.4): -1.5800792
• Log P: -1.5800788
• Molar Refractivity: 63.5088 cm^3
• Polarizability: 19.451366 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.985

Product Information

• Purity: 95%