2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)-N,N-dimethylacetamide

• ChemBase ID: 124573
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: n1(nc(c(c1C)N)C)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C9H16N4O/c1-6-9(10)7(2)13(11-6)5-8(14)12(3)4/h5,10H2,1-4H3
• InChIKey: ROKVZWOXXBEXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(4-amino-3,5-dimethylpyrazol-1-yl)-N,N-dimethylacetamide
• Synonyms: 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)-N,N-dimethylacetamide

Database IDs

• PubChem SID: 162218926
• PubChem CID: 28412426

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9793343
• LogD (pH = 7.4): -0.9785063
• Log P: -0.9784958
• Molar Refractivity: 67.1032 cm^3
• Polarizability: 20.39535 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true