3-amino-1-(4,6-dimethylpyrimidin-2-yl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 60840
• Molecular Formular: C9H11N5O
• Molecular Mass: 205.21654
• Monoisotopic Mass: 205.09636
• SMILES: N1(c2nc(cc(n2)C)C)N=C(CC1=O)N
• Canonical SMILES: O=C1CC(=NN1c1nc(C)cc(n1)C)N
• InChI: InChI=1S/C9H11N5O/c1-5-3-6(2)12-9(11-5)14-8(15)4-7(10)13-14/h3H,4H2,1-2H3,(H2,10,13)
• InChIKey: SOAWMOASYWIUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4,6-dimethylpyrimidin-2-yl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-amino-2-(4,6-dimethylpyrimidin-2-yl)-4H-pyrazol-3-one
• Synonyms: 5-Amino-2-(4,6-dimethylpyrimidin-2-yl)-2,4-dihydro-3H-pyrazol-3-one

Database IDs

• MDL Number: MFCD19103539
• PubChem SID: 162026581
• PubChem CID: 51403787

CALCULATED PROPERTIES

• Acid pKa: 12.251227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.53469235
• LogD (pH = 7.4): -0.53469104
• Log P: -0.53468484
• Molar Refractivity: 53.679 cm^3
• Polarizability: 19.986921 Å^3
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false