5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 14758
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: c12n(ncc1C(=O)O)c(=O)cc([nH]2)C
• Canonical SMILES: OC(=O)c1cnn2c1[nH]c(C)cc2=O
• InChI: InChI=1S/C8H7N3O3/c1-4-2-6(12)11-7(10-4)5(3-9-11)8(13)14/h2-3,10H,1H3,(H,13,14)
• InChIKey: MVGJSQSIGDDWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 5-Methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 5-Methyl-7-oxo-4,7-dihydro-pyrazolo-[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD04113976
• PubChem SID: 160978065
• PubChem CID: 1087060

CALCULATED PROPERTIES

• Acid pKa: 3.6563923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8757062
• LogD (pH = 7.4): -3.3573105
• Log P: -0.03477784
• Molar Refractivity: 49.9022 cm^3
• Polarizability: 17.210192 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.381

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%