5-acetamido-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 117971
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: c1(c(cnn1c1ccccc1)C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1c(cnn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C12H11N3O3/c1-8(16)14-11-10(12(17)18)7-13-15(11)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,16)(H,17,18)
• InChIKey: ZPBKDFIGECOWFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-acetamido-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 5-(acetylamino)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 51649-69-5
• MDL Number: MFCD11986937
• PubChem SID: 162089892
• PubChem CID: 44116822

CALCULATED PROPERTIES

• Acid pKa: 3.624035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17978126
• LogD (pH = 7.4): -1.6413188
• Log P: 1.6936486
• Molar Refractivity: 65.7922 cm^3
• Polarizability: 24.647835 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.907

Product Information

• Purity: 95+%