5,7-dimethyl-6-[(3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 35035
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c12n(c(c(c(n2)C)Cc2cc(ccc2)C)C)ncc1C(=O)O
• Canonical SMILES: Cc1cccc(c1)Cc1c(C)nc2n(c1C)ncc2C(=O)O
• InChI: InChI=1S/C17H17N3O2/c1-10-5-4-6-13(7-10)8-14-11(2)19-16-15(17(21)22)9-18-20(16)12(14)3/h4-7,9H,8H2,1-3H3,(H,21,22)
• InChIKey: HXPMNHCVJPBFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-6-[(3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 5,7-dimethyl-6-[(3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 5,7-Dimethyl-6-(3-methylbenzyl)pyrazolo-[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03450667
• PubChem SID: 160998342
• PubChem CID: 4547305

CALCULATED PROPERTIES

• Acid pKa: 3.4707046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2249081
• LogD (pH = 7.4): -0.1378058
• Log P: 3.2467024
• Molar Refractivity: 95.5494 cm^3
• Polarizability: 31.376863 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false