N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 233203
• Molecular Formular: C8H15ClN4O
• Molecular Mass: 218.6839
• Monoisotopic Mass: 218.0934388
• SMILES: c1(c([nH]nc1C)C)NC(=O)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1c(C)n[nH]c1C.Cl
• InChI: InChI=1S/C8H14N4O.ClH/c1-5-8(6(2)12-11-5)10-7(13)4-9-3;/h9H,4H2,1-3H3,(H,10,13)(H,11,12);1H
• InChIKey: ZGNYSYPRPXBICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08447238
• PubChem SID: 164289113
• PubChem CID: 20847926

CALCULATED PROPERTIES

• Acid pKa: 11.456548
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.3901136
• LogD (pH = 7.4): -1.6928093
• Log P: -0.6454778
• Molar Refractivity: 52.4839 cm^3
• Polarizability: 18.929989 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 150°C
• Hydrophobicity(logP): -1.29

Product Information

• Purity: 95%
• Salt Data: HCl