1-(2-chloro-5-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 124452
• Molecular Formular: C14H9ClFN3O2
• Molecular Mass: 305.6915632
• Monoisotopic Mass: 305.03673244
• SMILES: n1(c(c(cn1)C(=O)O)n1cccc1)c1cc(ccc1Cl)F
• Canonical SMILES: Fc1ccc(c(c1)n1ncc(c1n1cccc1)C(=O)O)Cl
• InChI: InChI=1S/C14H9ClFN3O2/c15-11-4-3-9(16)7-12(11)19-13(18-5-1-2-6-18)10(8-17-19)14(20)21/h1-8H,(H,20,21)
• InChIKey: MXZVKGHBOSGEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-chloro-5-fluorophenyl)-5-(pyrrol-1-yl)pyrazole-4-carboxylic acid
• Synonyms: 1-(2-chloro-5-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162218805
• PubChem CID: 51043713

CALCULATED PROPERTIES

• Acid pKa: 3.4354014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5303736
• LogD (pH = 7.4): -0.8808793
• Log P: 2.4394138
• Molar Refractivity: 85.7028 cm^3
• Polarizability: 28.67238 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true