6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 35036
• Molecular Formular: C16H13ClFN3O2
• Molecular Mass: 333.7447232
• Monoisotopic Mass: 333.06803257
• SMILES: c12n(c(c(c(n2)C)Cc2c(cc(cc2)F)Cl)C)ncc1C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cc1c(C)nc2n(c1C)ncc2C(=O)O
• InChI: InChI=1S/C16H13ClFN3O2/c1-8-12(5-10-3-4-11(18)6-14(10)17)9(2)21-15(20-8)13(7-19-21)16(22)23/h3-4,6-7H,5H2,1-2H3,(H,22,23)
• InChIKey: OHIMGKYJGJKFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 6-[(2-chloro-4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 6-(2-Chloro-4-fluorobenzyl)-5,7-dimethylpyrazolo-[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03450690
• PubChem SID: 160998343
• PubChem CID: 25219609

CALCULATED PROPERTIES

• Polarizability: 31.261206 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.470674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4582015
• LogD (pH = 7.4): 0.095510036
• Log P: 3.4800277
• Molar Refractivity: 95.5294 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false