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

• ChemBase ID: 124455
• Molecular Formular: C10H7ClFN3O2
• Molecular Mass: 255.6328832
• Monoisotopic Mass: 255.02108238
• SMILES: n1(c(c(cn1)C(=O)O)N)c1cc(ccc1Cl)F
• Canonical SMILES: Fc1ccc(c(c1)n1ncc(c1N)C(=O)O)Cl
• InChI: InChI=1S/C10H7ClFN3O2/c11-7-2-1-5(12)3-8(7)15-9(13)6(4-14-15)10(16)17/h1-4H,13H2,(H,16,17)
• InChIKey: BAVCTQYCESDIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218808
• PubChem CID: 51043126

CALCULATED PROPERTIES

• Acid pKa: 4.105587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9484834
• LogD (pH = 7.4): -0.73231894
• Log P: 2.3737588
• Molar Refractivity: 60.6508 cm^3
• Polarizability: 22.582348 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true