5-(3-acetamidophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 66404
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: [nH]1nc(cc1c1cc(ccc1)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1[nH]nc(c1)C(=O)O
• InChI: InChI=1S/C12H11N3O3/c1-7(16)13-9-4-2-3-8(5-9)10-6-11(12(17)18)15-14-10/h2-6H,1H3,(H,13,16)(H,14,15)(H,17,18)
• InChIKey: IDHZYXZLBDSPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-acetamidophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(3-acetamidophenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-(3-Acetylaminophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 1240061-39-5
• MDL Number: MFCD05864801
• PubChem SID: 162032142
• PubChem CID: 45036848

CALCULATED PROPERTIES

• Acid pKa: 3.1670582
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1835693
• LogD (pH = 7.4): -2.3254478
• Log P: 1.1257999
• Molar Refractivity: 66.5063 cm^3
• Polarizability: 25.305191 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%