2-(4-fluorophenyl)-5-(trimethyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

• ChemBase ID: 122182
• Molecular Formular: C19H16FN5O2
• Molecular Mass: 365.3610432
• Monoisotopic Mass: 365.128803
• SMILES: n12c(nc(c3c(nn(c3C)C)C)cc1C(=O)O)cc(n2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cc2n(n1)c(cc(n2)c1c(C)nn(c1C)C)C(=O)O
• InChI: InChI=1S/C19H16FN5O2/c1-10-18(11(2)24(3)22-10)15-8-16(19(26)27)25-17(21-15)9-14(23-25)12-4-6-13(20)7-5-12/h4-9H,1-3H3,(H,26,27)
• InChIKey: UGZDTULLKBIXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-5-(trimethyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)-5-(trimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• Synonyms: 2-(4-fluorophenyl)-5-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

Database IDs

• PubChem SID: 162216535
• PubChem CID: 7174559

CALCULATED PROPERTIES

• Acid pKa: 3.50304
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0873721
• LogD (pH = 7.4): -0.2104724
• Log P: 2.7894976
• Molar Refractivity: 119.2967 cm^3
• Polarizability: 38.37637 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true