5,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 244459
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(c(n2c(nc1C)ccn2)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)nc2n(c1C)ncc2
• InChI: InChI=1S/C9H9N3O2/c1-5-8(9(13)14)6(2)12-7(11-5)3-4-10-12/h3-4H,1-2H3,(H,13,14)
• InChIKey: CDQDQBOILOQEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 5,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD22628535
• PubChem SID: 164300369
• PubChem CID: 71757511

CALCULATED PROPERTIES

• Acid pKa: 3.3217158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5282272
• LogD (pH = 7.4): -2.7816348
• Log P: 0.4918577
• Molar Refractivity: 60.771 cm^3
• Polarizability: 18.312998 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.928

Product Information

• Purity: 95%