6-acetyl-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 17148
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: c12n(c(c(cn2)C(=O)C)C)ncc1C(=O)O
• Canonical SMILES: CC(=O)c1cnc2n(c1C)ncc2C(=O)O
• InChI: InChI=1S/C10H9N3O3/c1-5-7(6(2)14)3-11-9-8(10(15)16)4-12-13(5)9/h3-4H,1-2H3,(H,15,16)
• InChIKey: CQPZQUIJNFLLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 6-acetyl-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 6-acetyl-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 6-Acetyl-7-methyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 774183-58-3
• MDL Number: MFCD03165019
• PubChem SID: 160980455
• PubChem CID: 2981519

CALCULATED PROPERTIES

• Acid pKa: 3.4667478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9575845
• LogD (pH = 7.4): -3.3177922
• Log P: 0.06776437
• Molar Refractivity: 66.5823 cm^3
• Polarizability: 20.344616 Å^3
• Polar Surface Area: 84.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false