2-(3-amino-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

• ChemBase ID: 245657
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: n1(nc(cc1C)N)CC(=O)NC
• Canonical SMILES: Cc1cc(nn1CC(=O)NC)N
• InChI: InChI=1S/C7H12N4O/c1-5-3-6(8)10-11(5)4-7(12)9-2/h3H,4H2,1-2H3,(H2,8,10)(H,9,12)
• InChIKey: OOLIRTFPQDXTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide
• IUPAC Traditional name: 2-(3-amino-5-methylpyrazol-1-yl)-N-methylacetamide
• Synonyms: 2-(3-amino-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

Database IDs

• MDL Number: MFCD15976670
• PubChem SID: 164301567
• PubChem CID: 71685861

CALCULATED PROPERTIES

• Acid pKa: 15.179982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.75404155
• LogD (pH = 7.4): -0.739276
• Log P: -0.7390845
• Molar Refractivity: 57.9285 cm^3
• Polarizability: 16.802956 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): -1.152

Product Information

• Purity: 95%