3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 122226
• Molecular Formular: C16H15FN4O2
• Molecular Mass: 314.3143032
• Monoisotopic Mass: 314.11790396
• SMILES: c1(c(cn(n1)c1ccc(cc1)F)C(=O)O)c1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1nn(cc1C(=O)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H15FN4O2/c1-3-20-8-13(10(2)18-20)15-14(16(22)23)9-21(19-15)12-6-4-11(17)5-7-12/h4-9H,3H2,1-2H3,(H,22,23)
• InChIKey: JUYPSWYUJCLWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
• Synonyms: 1'-ethyl-1-(4-fluorophenyl)-3'-methyl-1H,1'H-[3,4'-bipyrazole]-4-carboxylic acid

Database IDs

• PubChem SID: 162216579
• PubChem CID: 16394841

CALCULATED PROPERTIES

• Acid pKa: 3.3932855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67668176
• LogD (pH = 7.4): -0.6056299
• Log P: 2.5670242
• Molar Refractivity: 94.9 cm^3
• Polarizability: 32.53045 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true