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

• ChemBase ID: 65088
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c1c([nH]c2n(c1=O)nc(c2)C)C
• Canonical SMILES: Cc1[nH]c2cc(nn2c(=O)c1)C
• InChI: InChI=1S/C8H9N3O/c1-5-4-8(12)11-7(9-5)3-6(2)10-11/h3-4,9H,1-2H3
• InChIKey: UCUMKKHYHUXXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2,5-dimethyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2,5-Dimethylpyrazolo[1,5-a]pyrimidin-7(4H)-one; 2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-one; 2,5-Dimethylpyrazolo[1,5-a]pyrimidin-7(4H)-one; 2,5-二甲基吡唑(1,5)嘧啶-7-酮

Database IDs

• CAS Number: 98488-10-9
• MDL Number: MFCD08729601; MFCD00210153
• PubChem SID: 162030827
• PubChem CID: 736199

CALCULATED PROPERTIES

• Acid pKa: 11.4453945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43900585
• LogD (pH = 7.4): 0.43897226
• Log P: 0.43900943
• Molar Refractivity: 47.2375 cm^3
• Polarizability: 16.50345 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-254°C; 252-254°C
• Hydrophobicity(logP): -0.012

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 97%