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

• ChemBase ID: 99250
• Molecular Formular: C10H8FN3O2
• Molecular Mass: 221.1878232
• Monoisotopic Mass: 221.06005473
• SMILES: n1(c2ccc(cc2)F)c(c(C(=O)O)cn1)N
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1N)C(=O)O
• InChI: InChI=1S/C10H8FN3O2/c11-6-1-3-7(4-2-6)14-9(12)8(5-13-14)10(15)16/h1-5H,12H2,(H,15,16)
• InChIKey: MZPQLGKWWLMKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
• Synonyms: 5-Amino-4-carboxy-1-(4-fluorophenyl)-1H-pyrazole; 1-(5-Amino-4-carboxy-1H-pyrazol-1-yl)-4-fluorobenzene; 5-Amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 187949-90-2
• MDL Number: MFCD01569434
• PubChem SID: 162085536
• PubChem CID: 5206832

CALCULATED PROPERTIES

• Acid pKa: 4.106834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3450951
• LogD (pH = 7.4): -1.3359216
• Log P: 1.7697142
• Molar Refractivity: 55.846 cm^3
• Polarizability: 20.616035 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%