2-(3-amino-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase ID: 277444
• Molecular Formular: C9H17N5O
• Molecular Mass: 211.26418
• Monoisotopic Mass: 211.14331019
• SMILES: n1(nc(cc1)N)CC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Cn1ccc(n1)N)C
• InChI: InChI=1S/C9H17N5O/c1-13(2)6-4-11-9(15)7-14-5-3-8(10)12-14/h3,5H,4,6-7H2,1-2H3,(H2,10,12)(H,11,15)
• InChIKey: BAHRLIJJOQIFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]acetamide
• IUPAC Traditional name: 2-(3-aminopyrazol-1-yl)-N-[2-(dimethylamino)ethyl]acetamide
• Synonyms: 2-(3-amino-1H-pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]acetamide

Database IDs

• MDL Number: MFCD16680409
• PubChem SID: 164333354
• PubChem CID: 53621876

CALCULATED PROPERTIES

• Acid pKa: 15.222321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8133676
• LogD (pH = 7.4): -2.059685
• Log P: -0.92000127
• Molar Refractivity: 70.7979 cm^3
• Polarizability: 22.070992 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.615

Product Information

• Purity: 95%