5-amino-1-(2,4-difluorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 124453
• Molecular Formular: C10H7F2N3O2
• Molecular Mass: 239.1782864
• Monoisotopic Mass: 239.05063292
• SMILES: n1(c(c(cn1)C(=O)O)N)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1N)C(=O)O
• InChI: InChI=1S/C10H7F2N3O2/c11-5-1-2-8(7(12)3-5)15-9(13)6(4-14-15)10(16)17/h1-4H,13H2,(H,16,17)
• InChIKey: BMZMLHXRADPUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218806
• PubChem CID: 15605600

CALCULATED PROPERTIES

• Acid pKa: 4.1045375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4865847
• LogD (pH = 7.4): -1.1940356
• Log P: 1.9124161
• Molar Refractivity: 56.0624 cm^3
• Polarizability: 20.425827 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true