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

• ChemBase ID: 124524
• Molecular Formular: C10H8FN3O2
• Molecular Mass: 221.1878232
• Monoisotopic Mass: 221.06005473
• SMILES: n1(c(c(cn1)C(=O)O)N)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1N)C(=O)O
• InChI: InChI=1S/C10H8FN3O2/c11-7-3-1-2-4-8(7)14-9(12)6(5-13-14)10(15)16/h1-5H,12H2,(H,15,16)
• InChIKey: ZHBRRQXKEBSCBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218877
• PubChem CID: 3701684

CALCULATED PROPERTIES

• Acid pKa: 4.10454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3438841
• LogD (pH = 7.4): -1.3367367
• Log P: 1.7697142
• Molar Refractivity: 55.846 cm^3
• Polarizability: 20.623238 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true