5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 252537
• Molecular Formular: C10H9FN4O
• Molecular Mass: 220.2030632
• Monoisotopic Mass: 220.07603915
• SMILES: c1(c(cnn1c1ccc(cc1)F)C(=O)N)N
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1N)C(=O)N
• InChI: InChI=1S/C10H9FN4O/c11-6-1-3-7(4-2-6)15-9(12)8(5-14-15)10(13)16/h1-5H,12H2,(H2,13,16)
• InChIKey: AXZGQTXCRLLNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51516-69-9
• MDL Number: MFCD00102728
• PubChem SID: 164308447
• PubChem CID: 2727413

CALCULATED PROPERTIES

• Acid pKa: 13.263165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.96260417
• LogD (pH = 7.4): 0.96277004
• Log P: 0.9627716
• Molar Refractivity: 57.6682 cm^3
• Polarizability: 21.09197 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.25

Product Information

• Purity: 95%