2-methyl-5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 266932
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: c12n(cc(c(=O)[nH]1)C(=O)O)nc(c2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]c(=O)c(c2)C(=O)O
• InChI: InChI=1S/C8H7N3O3/c1-4-2-6-9-7(12)5(8(13)14)3-11(6)10-4/h2-3H,1H3,(H,9,12)(H,13,14)
• InChIKey: RQKJPXDXWVKVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 2-methyl-5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD11215499
• PubChem SID: 164322842
• PubChem CID: 23091934

CALCULATED PROPERTIES

• Acid pKa: 3.0615795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6638258
• LogD (pH = 7.4): -3.7239277
• Log P: -0.257021
• Molar Refractivity: 58.1076 cm^3
• Polarizability: 17.23034 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.472

Product Information

• Purity: 95%