2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-5-one

• ChemBase ID: 253579
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: c12n(nc(c2)C)CCC(=O)N1
• Canonical SMILES: Cc1cc2n(n1)CCC(=O)N2
• InChI: InChI=1S/C7H9N3O/c1-5-4-6-8-7(11)2-3-10(6)9-5/h4H,2-3H2,1H3,(H,8,11)
• InChIKey: ZFDXQOURENRVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-5-one
• IUPAC Traditional name: 2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrimidin-5-one
• Synonyms: 2-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5(4H)-one

Database IDs

• MDL Number: MFCD02703191
• PubChem SID: 164309489
• PubChem CID: 16227914

CALCULATED PROPERTIES

• Acid pKa: 13.498412
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20282288
• LogD (pH = 7.4): -0.20218924
• Log P: -0.20218082
• Molar Refractivity: 51.8095 cm^3
• Polarizability: 14.9295 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): -0.082

Product Information

• Purity: 95%